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IBS-ZINC04827939

 MMsINC code: MMs01899231
Type: Neutral
Formula: C18H24N2O3
SMILES:   OC(CNC12CC3CC(C1)CC(C2)C3)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H24N2O3/c21-17(15-1-3-16(4-2-15)20(22)23)11-19-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14,17,19,21H,5-11H2/t12-,13+,14-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -4.53955  SlogP: 3.2821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123643  Sterimol/B1: 2.47773  Sterimol/B2: 4.20985  Sterimol/B3: 4.32129
  Sterimol/B4: 5.40723  Sterimol/L: 15.7238 
 
 Surface and Volume Properties
  Accessible surface: 545.72  Positive charged surface: 343.885  Negative charged surface: 201.835  Volume: 301.75
  Hydrophobic surface: 409.027  Hydrophilic surface: 136.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01899232
IBS-ZINC04827939