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ENAMINE-ZINC05065763

 MMsINC code: MMs01581505
Type: Neutral
Formula: C18H25N3O2
SMILES:   O=C(NNC(=O)CN1CCCc2c1cccc2)CC1CCCC1
InChI:   InChI=1/C18H25N3O2/c22-17(12-14-6-1-2-7-14)19-20-18(23)13-21-11-5-9-15-8-3-4-10-16(15)21/h3-4,8,10,14H,1-2,5-7,9,11-13H2,(H,19,22)(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -4.32296  SlogP: 2.16687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181369  Sterimol/B1: 2.83531  Sterimol/B2: 3.01963  Sterimol/B3: 3.08357
  Sterimol/B4: 6.97992  Sterimol/L: 19.1108 
 
 Surface and Volume Properties
  Accessible surface: 596.693  Positive charged surface: 431.412  Negative charged surface: 165.281  Volume: 317.75
  Hydrophobic surface: 493.639  Hydrophilic surface: 103.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.