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CHEMBRIDGE-ZINC00766458

 MMsINC code: MMs00644433
Type: Neutral
Formula: C19H21N3
SMILES:   [nH]1ncc2c1cc(NC1CCC(CC1)c1ccccc1)cc2
InChI:   InChI=1/C19H21N3/c1-2-4-14(5-3-1)15-6-9-17(10-7-15)21-18-11-8-16-13-20-22-19(16)12-18/h1-5,8,11-13,15,17,21H,6-7,9-10H2,(H,20,22)/t15-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.398 g/mol  logS: -4.43736  SlogP: 4.7012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722387  Sterimol/B1: 2.86589  Sterimol/B2: 3.18413  Sterimol/B3: 4.34205
  Sterimol/B4: 6.56106  Sterimol/L: 16.7275 
 
 Surface and Volume Properties
  Accessible surface: 542.015  Positive charged surface: 350.981  Negative charged surface: 186.234  Volume: 300.5
  Hydrophobic surface: 477.224  Hydrophilic surface: 64.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.