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NCID-ZINC05084610

 MMsINC code: MMs02438397
Type: Neutral
Formula: C19H24N2O
SMILES:   OC1CC2C(CC1)CN1C(C2)c2[nH]c3c(c2CC1)cccc3
InChI:   InChI=1/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13+,14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -2.9379  SlogP: 3.34347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677446  Sterimol/B1: 3.6602  Sterimol/B2: 3.72052  Sterimol/B3: 4.54773
  Sterimol/B4: 4.59792  Sterimol/L: 15.5836 
 
 Surface and Volume Properties
  Accessible surface: 522.225  Positive charged surface: 379.581  Negative charged surface: 136.8  Volume: 296.375
  Hydrophobic surface: 451.531  Hydrophilic surface: 70.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02438398
NCID-ZINC05084610