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CHEMDIV-ZINC04793535

 MMsINC code: MMs00956902
Type: Ionized
Formula: C33H37FN5O2+
SMILES:   Fc1ccc(N2CC[NH+](CC2)CCCNC(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c(n
(c2)C)cccc3)cc1
InChI:   InChI=1/C33H36FN5O2/c1-36-22-28(25-8-5-6-11-29(25)36)31-30(26-9-3-4-10-27(26)33(41)37(31)2)32(40)35-16-7-17-38-18-20-39(21-19-38)24-14-12-23(34)13-15-24/h3-6,8-15,22,30-31H,7,16-21H2,1-2H3,(H,35,40)/p+1/t30-,31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.69 g/mol  logS: -5.84867  SlogP: 3.594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611869  Sterimol/B1: 3.01751  Sterimol/B2: 4.29284  Sterimol/B3: 6.98277
  Sterimol/B4: 8.80239  Sterimol/L: 22.6934 
 
 Surface and Volume Properties
  Accessible surface: 888.333  Positive charged surface: 616.672  Negative charged surface: 271.086  Volume: 551.75
  Hydrophobic surface: 787.539  Hydrophilic surface: 100.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00956901
CHEMDIV-ZINC04793535