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PUBCHEM-ZINC01019585

 MMsINC code: MMs02758625
Type: Neutral
Formula: C20H23ClN4
SMILES:   Clc1ccc(N2CCN(CC2)Cc2nc3c(n2CC)cccc3)cc1
InChI:   InChI=1/C20H23ClN4/c1-2-25-19-6-4-3-5-18(19)22-20(25)15-23-11-13-24(14-12-23)17-9-7-16(21)8-10-17/h3-10H,2,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.885 g/mol  logS: -4.33395  SlogP: 4.5646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111065  Sterimol/B1: 2.48733  Sterimol/B2: 2.58088  Sterimol/B3: 5.928
  Sterimol/B4: 6.86469  Sterimol/L: 17.9626 
 
 Surface and Volume Properties
  Accessible surface: 610.19  Positive charged surface: 371.871  Negative charged surface: 238.319  Volume: 351.75
  Hydrophobic surface: 552.629  Hydrophilic surface: 57.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02758626
PUBCHEM-ZINC01019585