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CHEMBRIDGE-ZINC02823045

 MMsINC code: MMs00719652
Type: Neutral
Formula: C19H29NO2
SMILES:   O1C(CN(CC1C)CCCOc1ccc(cc1CC=C)C)C
InChI:   InChI=1/C19H29NO2/c1-5-7-18-12-15(2)8-9-19(18)21-11-6-10-20-13-16(3)22-17(4)14-20/h5,8-9,12,16-17H,1,6-7,10-11,13-14H2,2-4H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.446 g/mol  logS: -4.1129  SlogP: 3.60159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416046  Sterimol/B1: 2.81236  Sterimol/B2: 3.5792  Sterimol/B3: 3.73651
  Sterimol/B4: 7.6915  Sterimol/L: 18.2281 
 
 Surface and Volume Properties
  Accessible surface: 628.024  Positive charged surface: 452.569  Negative charged surface: 175.455  Volume: 332.375
  Hydrophobic surface: 523.012  Hydrophilic surface: 105.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00719653
CHEMBRIDGE-ZINC02823045