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ASINEX-ZINC05003981

 MMsINC code: MMs00433486
Type: Neutral
Formula: C15H19NO2
SMILES:   O(CC(O)CN(C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H19NO2/c1-16(2)10-14(17)11-18-15-8-7-12-5-3-4-6-13(12)9-15/h3-9,14,17H,10-11H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -3.00849  SlogP: 2.1411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318688  Sterimol/B1: 3.28363  Sterimol/B2: 3.45494  Sterimol/B3: 3.76198
  Sterimol/B4: 4.74929  Sterimol/L: 17.0558 
 
 Surface and Volume Properties
  Accessible surface: 510.454  Positive charged surface: 354.495  Negative charged surface: 143.456  Volume: 256.125
  Hydrophobic surface: 460.669  Hydrophilic surface: 49.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00433487
ASINEX-ZINC05003981