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CHEMBRIDGE-ZINC04913396

 MMsINC code: MMs00810938
Type: Neutral
Formula: C19H31NO2
SMILES:   O1C(CN(CC1C)CCCOc1ccccc1C(CC)C)C
InChI:   InChI=1/C19H31NO2/c1-5-15(2)18-9-6-7-10-19(18)21-12-8-11-20-13-16(3)22-17(4)14-20/h6-7,9-10,15-17H,5,8,11-14H2,1-4H3/t15-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -4.18695  SlogP: 4.0782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849783  Sterimol/B1: 1.99841  Sterimol/B2: 2.95165  Sterimol/B3: 5.67426
  Sterimol/B4: 8.78546  Sterimol/L: 15.7249 
 
 Surface and Volume Properties
  Accessible surface: 620.887  Positive charged surface: 464.671  Negative charged surface: 156.216  Volume: 337.5
  Hydrophobic surface: 524.906  Hydrophilic surface: 95.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00810939
CHEMBRIDGE-ZINC04913396