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IBS-ZINC02250201

 MMsINC code: MMs01815137
Type: Neutral
Formula: C22H29NO2
SMILES:   O1CCC(CC1C(C)C)(CC\N=C\c1occc1)c1ccc(cc1)C
InChI:   InChI=1/C22H29NO2/c1-17(2)21-15-22(11-14-25-21,19-8-6-18(3)7-9-19)10-12-23-16-20-5-4-13-24-20/h4-9,13,16-17,21H,10-12,14-15H2,1-3H3/b23-16+/t21-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=104.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -4.91728  SlogP: 5.17002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120649  Sterimol/B1: 2.11295  Sterimol/B2: 3.48089  Sterimol/B3: 4.94214
  Sterimol/B4: 10.8014  Sterimol/L: 17.5879 
 
 Surface and Volume Properties
  Accessible surface: 638.341  Positive charged surface: 428.927  Negative charged surface: 209.413  Volume: 361.5
  Hydrophobic surface: 562.076  Hydrophilic surface: 76.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.