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IFLAB-ZINC04139764

 MMsINC code: MMs02022080
Type: Neutral
Formula: C17H27N3O
SMILES:   O1CCN(CC1)CC\N=C\c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C17H27N3O/c1-3-20(4-2)17-7-5-16(6-8-17)15-18-9-10-19-11-13-21-14-12-19/h5-8,15H,3-4,9-14H2,1-2H3/b18-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.423 g/mol  logS: -2.25696  SlogP: 2.2839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419646  Sterimol/B1: 2.36084  Sterimol/B2: 3.11204  Sterimol/B3: 3.68522
  Sterimol/B4: 6.60691  Sterimol/L: 17.8948 
 
 Surface and Volume Properties
  Accessible surface: 596.518  Positive charged surface: 479.043  Negative charged surface: 117.475  Volume: 315.625
  Hydrophobic surface: 503.709  Hydrophilic surface: 92.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02022081
IFLAB-ZINC04139764