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ENAMINE-ZINC00279421

 MMsINC code: MMs01228012
Type: Neutral
Formula: C20H23N3O
SMILES:   O=C1N(N(C)C(C)=C1CN(Cc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C20H23N3O/c1-16-19(15-21(2)14-17-10-6-4-7-11-17)20(24)23(22(16)3)18-12-8-5-9-13-18/h4-13H,14-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -3.6568  SlogP: 3.5524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835946  Sterimol/B1: 2.208  Sterimol/B2: 3.71332  Sterimol/B3: 4.15478
  Sterimol/B4: 8.30913  Sterimol/L: 16.7659 
 
 Surface and Volume Properties
  Accessible surface: 592.6  Positive charged surface: 381.24  Negative charged surface: 211.361  Volume: 334.125
  Hydrophobic surface: 554.397  Hydrophilic surface: 38.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01228013
ENAMINE-ZINC00279421