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PUBCHEM-ZINC06442470

 MMsINC code: MMs03732414
Type: Neutral
Formula: C19H26N2O
SMILES:   Oc1cc2CCC3C4CC\C(=N\NC)\C4(CCC3c2cc1)C
InChI:   InChI=1/C19H26N2O/c1-19-10-9-15-14-6-4-13(22)11-12(14)3-5-16(15)17(19)7-8-18(19)21-20-2/h4,6,11,15-17,20,22H,3,5,7-10H2,1-2H3/b21-18-/t15-,16+,17+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -3.90464  SlogP: 3.82367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224033  Sterimol/B1: 2.55985  Sterimol/B2: 4.24019  Sterimol/B3: 5.38778
  Sterimol/B4: 5.91808  Sterimol/L: 13.5778 
 
 Surface and Volume Properties
  Accessible surface: 518.142  Positive charged surface: 383.291  Negative charged surface: 134.851  Volume: 302.75
  Hydrophobic surface: 431.613  Hydrophilic surface: 86.529
 
 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: no related molecules available.