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NCID-ZINC01661279

 MMsINC code: MMs02298411
Type: Neutral
Formula: C14H19N3O2
SMILES:   O1CCN(CC1)CCCOc1cc(N)ccc1C#N
InChI:   InChI=1/C14H19N3O2/c15-11-12-2-3-13(16)10-14(12)19-7-1-4-17-5-8-18-9-6-17/h2-3,10H,1,4-9,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -1.89821  SlogP: 1.24158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314179  Sterimol/B1: 3.08817  Sterimol/B2: 3.1949  Sterimol/B3: 4.30733
  Sterimol/B4: 6.05269  Sterimol/L: 15.8755 
 
 Surface and Volume Properties
  Accessible surface: 525.527  Positive charged surface: 396.623  Negative charged surface: 128.903  Volume: 260.875
  Hydrophobic surface: 370.257  Hydrophilic surface: 155.27
 
 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


MMs02298412
NCID-ZINC01661279