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PUBCHEM-ZINC03691946

 MMsINC code: MMs03044336
Type: Neutral
Formula: C20H27ClN4
SMILES:   Clc1ccccc1-n1nc(c2CCCCNc12)C1N(CCCC1)CC
InChI:   InChI=1/C20H27ClN4/c1-2-24-14-8-6-12-18(24)19-15-9-5-7-13-22-20(15)25(23-19)17-11-4-3-10-16(17)21/h3-4,10-11,18,22H,2,5-9,12-14H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.917 g/mol  logS: -4.07394  SlogP: 4.91627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224856  Sterimol/B1: 2.48988  Sterimol/B2: 3.81061  Sterimol/B3: 7.24028
  Sterimol/B4: 7.82915  Sterimol/L: 14.2249 
 
 Surface and Volume Properties
  Accessible surface: 601.772  Positive charged surface: 414.053  Negative charged surface: 187.72  Volume: 353.5
  Hydrophobic surface: 555.532  Hydrophilic surface: 46.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03044337
PUBCHEM-ZINC03691946