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PUBCHEM-ZINC03657170

 MMsINC code: MMs03035383
Type: Neutral
Formula: C18H22N2O
SMILES:   O=C(NC(C)c1ccccc1)CNC(C)c1ccccc1
InChI:   InChI=1/C18H22N2O/c1-14(16-9-5-3-6-10-16)19-13-18(21)20-15(2)17-11-7-4-8-12-17/h3-12,14-15,19H,13H2,1-2H3,(H,20,21)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -3.72027  SlogP: 3.4056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870177  Sterimol/B1: 2.28786  Sterimol/B2: 2.51443  Sterimol/B3: 5.51661
  Sterimol/B4: 5.71374  Sterimol/L: 17.5842 
 
 Surface and Volume Properties
  Accessible surface: 578.774  Positive charged surface: 346.858  Negative charged surface: 231.916  Volume: 302.875
  Hydrophobic surface: 492.932  Hydrophilic surface: 85.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03035384
PUBCHEM-ZINC03657170