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PUBCHEM-ZINC06424080

 MMsINC code: MMs03724026
Type: Neutral
Formula: C23H26ClN5O
SMILES:   Clc1ccccc1NC(=O)CN1CCCN(CC1)Cc1cn[nH]c1-c1ccccc1
InChI:   InChI=1/C23H26ClN5O/c24-20-9-4-5-10-21(20)26-22(30)17-29-12-6-11-28(13-14-29)16-19-15-25-27-23(19)18-7-2-1-3-8-18/h1-5,7-10,15H,6,11-14,16-17H2,(H,25,27)(H,26,30)

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Potential Energy
Epot(MMFF94)=141.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.948 g/mol  logS: -5.06677  SlogP: 4.1429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861369  Sterimol/B1: 2.55341  Sterimol/B2: 3.01415  Sterimol/B3: 5.18691
  Sterimol/B4: 8.56342  Sterimol/L: 18.577 
 
 Surface and Volume Properties
  Accessible surface: 680.922  Positive charged surface: 428.572  Negative charged surface: 252.349  Volume: 405.625
  Hydrophobic surface: 590.507  Hydrophilic surface: 90.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03724027
PUBCHEM-ZINC06424080