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ENAMINE-ZINC06558942

 MMsINC code: MMs01673759
Type: Neutral
Formula: C18H19NO
SMILES:   O(CC#C)c1ccccc1CNCc1ccc(cc1)C
InChI:   InChI=1/C18H19NO/c1-3-12-20-18-7-5-4-6-17(18)14-19-13-16-10-8-15(2)9-11-16/h1,4-11,19H,12-14H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.356 g/mol  logS: -4.33623  SlogP: 3.82963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104527  Sterimol/B1: 2.26598  Sterimol/B2: 5.12526  Sterimol/B3: 5.26259
  Sterimol/B4: 6.62823  Sterimol/L: 15.0743 
 
 Surface and Volume Properties
  Accessible surface: 565.931  Positive charged surface: 326.717  Negative charged surface: 239.214  Volume: 290.5
  Hydrophobic surface: 513.687  Hydrophilic surface: 52.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01673760
ENAMINE-ZINC06558942