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ENAMINE-ZINC05211101

 MMsINC code: MMs01597534
Type: Neutral
Formula: C19H18N2O2
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)Cc1ccccc1
InChI:   InChI=1/C19H18N2O2/c1-14-18(19(22)23-13-16-9-5-3-6-10-16)15(2)21(20-14)17-11-7-4-8-12-17/h3-12H,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -4.3152  SlogP: 4.11254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986307  Sterimol/B1: 2.32223  Sterimol/B2: 4.24714  Sterimol/B3: 4.29371
  Sterimol/B4: 8.17376  Sterimol/L: 16.88 
 
 Surface and Volume Properties
  Accessible surface: 585.616  Positive charged surface: 319.432  Negative charged surface: 266.184  Volume: 308.125
  Hydrophobic surface: 530.784  Hydrophilic surface: 54.832
 
 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: no related molecules available.