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CHEMDIV-ZINC06809361

 MMsINC code: MMs01036915
Type: Neutral
Formula: C23H30ClN5O
SMILES:   Clc1cc2c3N=CN(CCCN4CCN(CC4)C4CCCCC4)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C23H30ClN5O/c24-17-7-8-20-19(15-17)21-22(26-20)23(30)29(16-25-21)10-4-9-27-11-13-28(14-12-27)18-5-2-1-3-6-18/h7-8,15-16,18,26H,1-6,9-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.98 g/mol  logS: -4.77638  SlogP: 4.2773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564661  Sterimol/B1: 3.12653  Sterimol/B2: 3.36944  Sterimol/B3: 4.63913
  Sterimol/B4: 6.94936  Sterimol/L: 20.9388 
 
 Surface and Volume Properties
  Accessible surface: 725.588  Positive charged surface: 498.575  Negative charged surface: 221.202  Volume: 411.625
  Hydrophobic surface: 621.342  Hydrophilic surface: 104.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01036916
CHEMDIV-ZINC06809361