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CHEMDIV-ZINC04793789

 MMsINC code: MMs00957016
Type: Ionized
Formula: C32H35FN5O2+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)CCNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(
n(c1)C)cccc2
InChI:   InChI=1/C32H34FN5O2/c1-35-21-25(22-9-5-7-13-27(22)35)30-29(23-10-3-4-11-24(23)32(40)36(30)2)31(39)34-15-16-37-17-19-38(20-18-37)28-14-8-6-12-26(28)33/h3-14,21,29-30H,15-20H2,1-2H3,(H,34,39)/p+1/t29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.663 g/mol  logS: -5.6469  SlogP: 3.2039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163404  Sterimol/B1: 1.98361  Sterimol/B2: 4.90184  Sterimol/B3: 5.45273
  Sterimol/B4: 12.1037  Sterimol/L: 20.3372 
 
 Surface and Volume Properties
  Accessible surface: 816.383  Positive charged surface: 560.028  Negative charged surface: 254.493  Volume: 530.625
  Hydrophobic surface: 748.266  Hydrophilic surface: 68.117
 
 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:


MMs00957015
CHEMDIV-ZINC04793789