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PUBCHEM-ZINC03650482

 MMsINC code: MMs03033856
Type: Neutral
Formula: C22H29ClN4O
SMILES:   Clc1cc2nc3c(nc(OC)cc3)c(NC(CCCN(CC)CC)C)c2cc1
InChI:   InChI=1/C22H29ClN4O/c1-5-27(6-2)13-7-8-15(3)24-21-17-10-9-16(23)14-19(17)25-18-11-12-20(28-4)26-22(18)21/h9-12,14-15H,5-8,13H2,1-4H3,(H,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.954 g/mol  logS: -4.70621  SlogP: 5.3674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836448  Sterimol/B1: 2.47696  Sterimol/B2: 4.92912  Sterimol/B3: 5.77651
  Sterimol/B4: 9.28544  Sterimol/L: 16.8862 
 
 Surface and Volume Properties
  Accessible surface: 682.995  Positive charged surface: 446.871  Negative charged surface: 232.585  Volume: 400.5
  Hydrophobic surface: 560.629  Hydrophilic surface: 122.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03033857
PUBCHEM-ZINC03650482