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NCID-ZINC05550956

 MMsINC code: MMs02474150
Type: Neutral
Formula: C21H24N2O
SMILES:   OC1CCC2C3=C(CCC12C)Cc1n(ncc1C3)-c1ccccc1
InChI:   InChI=1/C21H24N2O/c1-21-10-9-14-12-19-15(11-17(14)18(21)7-8-20(21)24)13-22-23(19)16-5-3-2-4-6-16/h2-6,13,18,20,24H,7-12H2,1H3/t18-,20-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=97.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -3.36601  SlogP: 3.83844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102196  Sterimol/B1: 2.17153  Sterimol/B2: 2.65756  Sterimol/B3: 5.42174
  Sterimol/B4: 6.9985  Sterimol/L: 15.5581 
 
 Surface and Volume Properties
  Accessible surface: 555.811  Positive charged surface: 393.643  Negative charged surface: 162.168  Volume: 325
  Hydrophobic surface: 474.913  Hydrophilic surface: 80.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.