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CHEMBRIDGE-ZINC03003170

 MMsINC code: MMs00751075
Type: Neutral
Formula: C19H31NO2
SMILES:   O1C(CN(CC1C)CCCOc1cc(ccc1C(C)C)C)C
InChI:   InChI=1/C19H31NO2/c1-14(2)18-8-7-15(3)11-19(18)21-10-6-9-20-12-16(4)22-17(5)13-20/h7-8,11,14,16-17H,6,9-10,12-13H2,1-5H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -4.14565  SlogP: 3.99652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445895  Sterimol/B1: 1.969  Sterimol/B2: 3.27758  Sterimol/B3: 3.99424
  Sterimol/B4: 8.96257  Sterimol/L: 17.1597 
 
 Surface and Volume Properties
  Accessible surface: 631.982  Positive charged surface: 471.673  Negative charged surface: 160.309  Volume: 337.125
  Hydrophobic surface: 536.519  Hydrophilic surface: 95.463
 
 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


MMs00751076
CHEMBRIDGE-ZINC03003170