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PUBCHEM-ZINC03701988

 MMsINC code: MMs03049118
Type: Neutral
Formula: C19H25ClN4O
SMILES:   Clc1cc(-n2nc(c3CCNc23)C2CCN(CC2)CC)c(OC)cc1
InChI:   InChI=1/C19H25ClN4O/c1-3-23-10-7-13(8-11-23)18-15-6-9-21-19(15)24(22-18)16-12-14(20)4-5-17(16)25-2/h4-5,12-13,21H,3,6-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.889 g/mol  logS: -3.45504  SlogP: 3.70157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640476  Sterimol/B1: 2.7067  Sterimol/B2: 4.22231  Sterimol/B3: 4.60457
  Sterimol/B4: 7.94937  Sterimol/L: 17.6943 
 
 Surface and Volume Properties
  Accessible surface: 625.324  Positive charged surface: 454.322  Negative charged surface: 171.001  Volume: 350.625
  Hydrophobic surface: 561.69  Hydrophilic surface: 63.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03049119
PUBCHEM-ZINC03701988