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ENAMINE-ZINC02660541

 MMsINC code: MMs01281866
Type: Ionized
Formula: C27H34N3O5+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)c1cc2c(cc1)C(=O)N(CCC(C)C)C2=O)c1ccc(
OC)cc1
InChI:   InChI=1/C27H33N3O5/c1-18(2)10-11-30-26(32)22-9-6-20(16-23(22)27(30)33)25(31)28-17-24(29-12-14-35-15-13-29)19-4-7-21(34-3)8-5-19/h4-9,16,18,24H,10-15,17H2,1-3H3,(H,28,31)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.585 g/mol  logS: -5.62354  SlogP: 1.819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520061  Sterimol/B1: 3.50972  Sterimol/B2: 4.60666  Sterimol/B3: 6.0422
  Sterimol/B4: 7.97932  Sterimol/L: 21.4623 
 
 Surface and Volume Properties
  Accessible surface: 804.557  Positive charged surface: 593.26  Negative charged surface: 211.296  Volume: 477.125
  Hydrophobic surface: 618.161  Hydrophilic surface: 186.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01281865
ENAMINE-ZINC02660541