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NCID-ZINC01609697

 MMsINC code: MMs02260745
Type: Neutral
Formula: C17H21NO2
SMILES:   O(C(=O)\C=C\c1ccccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C17H21NO2/c1-18-14-8-9-15(18)12-16(11-14)20-17(19)10-7-13-5-3-2-4-6-13/h2-7,10,14-16H,8-9,11-12H2,1H3/b10-7+/t14-,15+,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.27508  SlogP: 2.8682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642836  Sterimol/B1: 2.90916  Sterimol/B2: 3.10651  Sterimol/B3: 4.60953
  Sterimol/B4: 5.63753  Sterimol/L: 16.0492 
 
 Surface and Volume Properties
  Accessible surface: 519.293  Positive charged surface: 349.181  Negative charged surface: 170.113  Volume: 278.625
  Hydrophobic surface: 487.39  Hydrophilic surface: 31.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02260746
NCID-ZINC01609697