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CHEMDIV-ZINC04672017

 MMsINC code: MMs00941125
Type: Neutral
Formula: C25H29ClN2O2
SMILES:   Clc1ccc(cc1)C1N(Cc2ccc(cc2)C)C(=O)CN(C2CCCCC2C)C1=O
InChI:   InChI=1/C25H29ClN2O2/c1-17-7-9-19(10-8-17)15-28-23(29)16-27(22-6-4-3-5-18(22)2)25(30)24(28)20-11-13-21(26)14-12-20/h7-14,18,22,24H,3-6,15-16H2,1-2H3/t18-,22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.972 g/mol  logS: -6.28946  SlogP: 5.50112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106143  Sterimol/B1: 2.64465  Sterimol/B2: 4.81439  Sterimol/B3: 5.1948
  Sterimol/B4: 6.43549  Sterimol/L: 17.2472 
 
 Surface and Volume Properties
  Accessible surface: 645.086  Positive charged surface: 404.937  Negative charged surface: 240.149  Volume: 411
  Hydrophobic surface: 575.918  Hydrophilic surface: 69.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.