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PUBCHEM-ZINC03640425

 MMsINC code: MMs03031024
Type: Neutral
Formula: C20H25N3O
SMILES:   O(CCCN(C)C)c1nn(c2c1cccc2)CCc1ccccc1
InChI:   InChI=1/C20H25N3O/c1-22(2)14-8-16-24-20-18-11-6-7-12-19(18)23(21-20)15-13-17-9-4-3-5-10-17/h3-7,9-12H,8,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.44 g/mol  logS: -3.85228  SlogP: 3.87587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253629  Sterimol/B1: 2.51779  Sterimol/B2: 3.92318  Sterimol/B3: 3.99187
  Sterimol/B4: 9.58172  Sterimol/L: 18.7017 
 
 Surface and Volume Properties
  Accessible surface: 654.13  Positive charged surface: 463.002  Negative charged surface: 184.66  Volume: 343.75
  Hydrophobic surface: 627.45  Hydrophilic surface: 26.68
 
 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


MMs03031025
PUBCHEM-ZINC03640425