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PUBCHEM-ZINC03691114

 MMsINC code: MMs03044018
Type: Neutral
Formula: C19H25ClN4
SMILES:   Clc1ccc(-n2nc(c3CCCCNc23)C2CCN(CC2)C)cc1
InChI:   InChI=1/C19H25ClN4/c1-23-12-9-14(10-13-23)18-17-4-2-3-11-21-19(17)24(22-18)16-7-5-15(20)6-8-16/h5-8,14,21H,2-4,9-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.89 g/mol  logS: -3.48099  SlogP: 4.08307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894866  Sterimol/B1: 3.61005  Sterimol/B2: 3.63744  Sterimol/B3: 5.42172
  Sterimol/B4: 7.01043  Sterimol/L: 16.0921 
 
 Surface and Volume Properties
  Accessible surface: 602.395  Positive charged surface: 425.903  Negative charged surface: 176.493  Volume: 340.75
  Hydrophobic surface: 576.508  Hydrophilic surface: 25.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03044019
PUBCHEM-ZINC03691114