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KEYORGANICS-ZINC01399625

 MMsINC code: MMs02105620
Type: Tautomer
Formula: C25H24ClN3
SMILES:   Clc1cc(ccc1)CN1CCC(CC1)c1[nH]nc(c1)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H24ClN3/c26-21-8-3-5-18(15-21)17-29-13-11-20(12-14-29)24-16-25(28-27-24)23-10-4-7-19-6-1-2-9-22(19)23/h1-10,15-16,20H,11-14,17H2,(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.941 g/mol  logS: -7.10895  SlogP: 6.5293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448283  Sterimol/B1: 3.14509  Sterimol/B2: 4.33745  Sterimol/B3: 4.75525
  Sterimol/B4: 6.81655  Sterimol/L: 20.1293 
 
 Surface and Volume Properties
  Accessible surface: 694.875  Positive charged surface: 397.106  Negative charged surface: 285.291  Volume: 392.875
  Hydrophobic surface: 645.594  Hydrophilic surface: 49.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02105619
KEYORGANICS-ZINC01399625