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ENAMINE-ZINC06647685

 MMsINC code: MMs01689562
Type: Neutral
Formula: C22H25ClN4O
SMILES:   Clc1cc(NC(=O)Cc2c3c([nH]c2)cccc3)c(N2CCN(CC2)CC)cc1
InChI:   InChI=1/C22H25ClN4O/c1-2-26-9-11-27(12-10-26)21-8-7-17(23)14-20(21)25-22(28)13-16-15-24-19-6-4-3-5-18(16)19/h3-8,14-15,24H,2,9-13H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.922 g/mol  logS: -4.74188  SlogP: 4.14437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731764  Sterimol/B1: 2.33893  Sterimol/B2: 3.19474  Sterimol/B3: 4.44175
  Sterimol/B4: 9.54207  Sterimol/L: 18.707 
 
 Surface and Volume Properties
  Accessible surface: 681.255  Positive charged surface: 435.894  Negative charged surface: 242.013  Volume: 384.125
  Hydrophobic surface: 574.956  Hydrophilic surface: 106.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01689563
ENAMINE-ZINC06647685