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PUBCHEM-ZINC06265071

 MMsINC code: MMs03646776
Type: Neutral
Formula: C19H21N3O
SMILES:   O(CCC)c1ccc(cc1)-c1c2CCCCc2nc(N)c1C#N
InChI:   InChI=1/C19H21N3O/c1-2-11-23-14-9-7-13(8-10-14)18-15-5-3-4-6-17(15)22-19(21)16(18)12-20/h7-10H,2-6,11H2,1H3,(H2,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.60436  SlogP: 3.87002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539058  Sterimol/B1: 2.46081  Sterimol/B2: 4.46449  Sterimol/B3: 4.65379
  Sterimol/B4: 6.96639  Sterimol/L: 16.5996 
 
 Surface and Volume Properties
  Accessible surface: 575.162  Positive charged surface: 399.314  Negative charged surface: 174.763  Volume: 311.125
  Hydrophobic surface: 411.274  Hydrophilic surface: 163.888
 
 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: no related molecules available.