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CHEMDIV-ZINC06785792

 MMsINC code: MMs01023466
Type: Neutral
Formula: C21H27ClN4O3
SMILES:   Clc1cc(NC(=O)NCCN2CCN(CC2)c2ccc(OC)cc2)c(OC)cc1
InChI:   InChI=1/C21H27ClN4O3/c1-28-18-6-4-17(5-7-18)26-13-11-25(12-14-26)10-9-23-21(27)24-19-15-16(22)3-8-20(19)29-2/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.925 g/mol  logS: -4.03172  SlogP: 3.3009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342721  Sterimol/B1: 3.0386  Sterimol/B2: 4.58482  Sterimol/B3: 5.17407
  Sterimol/B4: 5.30752  Sterimol/L: 22.9924 
 
 Surface and Volume Properties
  Accessible surface: 734.425  Positive charged surface: 527.421  Negative charged surface: 207.004  Volume: 396.625
  Hydrophobic surface: 641.76  Hydrophilic surface: 92.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01023467
CHEMDIV-ZINC06785792