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PUBCHEM-ZINC04450911

 MMsINC code: MMs03121426
Type: Neutral
Formula: C23H25ClN4O
SMILES:   Clc1cc(NC(=O)NCCN2CCN(CC2)c2c3c(ccc2)cccc3)ccc1
InChI:   InChI=1/C23H25ClN4O/c24-19-7-4-8-20(17-19)26-23(29)25-11-12-27-13-15-28(16-14-27)22-10-3-6-18-5-1-2-9-21(18)22/h1-10,17H,11-16H2,(H2,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.933 g/mol  logS: -5.80884  SlogP: 4.4369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046096  Sterimol/B1: 2.16359  Sterimol/B2: 3.16486  Sterimol/B3: 5.93662
  Sterimol/B4: 6.69396  Sterimol/L: 22.3757 
 
 Surface and Volume Properties
  Accessible surface: 710.598  Positive charged surface: 430.196  Negative charged surface: 270.745  Volume: 396
  Hydrophobic surface: 631.611  Hydrophilic surface: 78.987
 
 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


MMs03121427
PUBCHEM-ZINC04450911