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PUBCHEM-ZINC00287344

 MMsINC code: MMs02650542
Type: Neutral
Formula: C16H18N4O
SMILES:   O(CCN(C#N)c1nc(cc(n1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C16H18N4O/c1-12-4-6-15(7-5-12)21-9-8-20(11-17)16-18-13(2)10-14(3)19-16/h4-7,10H,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -4.19564  SlogP: 2.76834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149969  Sterimol/B1: 3.30121  Sterimol/B2: 3.611  Sterimol/B3: 5.31636
  Sterimol/B4: 7.05591  Sterimol/L: 14.9937 
 
 Surface and Volume Properties
  Accessible surface: 555.854  Positive charged surface: 350.283  Negative charged surface: 205.571  Volume: 288
  Hydrophobic surface: 472.673  Hydrophilic surface: 83.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.