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PUBCHEM-ZINC05893972

 MMsINC code: MMs03432921
Type: Neutral
Formula: C14H17N3O2
SMILES:   OCCN1CCN(CC1)C(=O)c1ccc(cc1)C#N
InChI:   InChI=1/C14H17N3O2/c15-11-12-1-3-13(4-2-12)14(19)17-7-5-16(6-8-17)9-10-18/h1-4,18H,5-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -1.62014  SlogP: 0.308384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095127  Sterimol/B1: 2.52005  Sterimol/B2: 3.26106  Sterimol/B3: 4.22253
  Sterimol/B4: 5.80047  Sterimol/L: 14.8266 
 
 Surface and Volume Properties
  Accessible surface: 498.58  Positive charged surface: 345.888  Negative charged surface: 152.692  Volume: 253.375
  Hydrophobic surface: 333.108  Hydrophilic surface: 165.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03432922
PUBCHEM-ZINC05893972