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PUBCHEM-ZINC03691129

 MMsINC code: MMs03044030
Type: Neutral
Formula: C20H27ClN4
SMILES:   Clc1ccc(-n2nc(c3CCCCNc23)C2N(CCCC2)CC)cc1
InChI:   InChI=1/C20H27ClN4/c1-2-24-14-6-4-8-18(24)19-17-7-3-5-13-22-20(17)25(23-19)16-11-9-15(21)10-12-16/h9-12,18,22H,2-8,13-14H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.51 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: 0.202722  Sterimol/B1: 2.51126  Sterimol/B2: 4.36921  Sterimol/B3: 6.96989
  Sterimol/B4: 8.10232  Sterimol/L: 15.2736 
 
 Surface and Volume Properties
  Accessible surface: 619.421  Positive charged surface: 414.526  Negative charged surface: 204.895  Volume: 354
  Hydrophobic surface: 573.097  Hydrophilic surface: 46.324
 
 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


MMs03044031
PUBCHEM-ZINC03691129