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ASINEX-ZINC04902646

 MMsINC code: MMs00399502
Type: Neutral
Formula: C20H26ClN5O2
SMILES:   Clc1ccccc1NC(=O)NC1(CCCCC1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C20H26ClN5O2/c21-16-7-2-3-8-17(16)24-19(28)25-20(9-4-1-5-10-20)18(27)23-11-6-13-26-14-12-22-15-26/h2-3,7-8,12,14-15H,1,4-6,9-11,13H2,(H,23,27)(H2,24,25,28)

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Potential Energy
Epot(MMFF94)=61.3393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.914 g/mol  logS: -4.30053  SlogP: 3.8338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121684  Sterimol/B1: 2.72  Sterimol/B2: 3.45223  Sterimol/B3: 6.11387
  Sterimol/B4: 9.93869  Sterimol/L: 16.3222 
 
 Surface and Volume Properties
  Accessible surface: 681.784  Positive charged surface: 448.985  Negative charged surface: 232.799  Volume: 381
  Hydrophobic surface: 593.26  Hydrophilic surface: 88.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.