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IBS-ZINC02128969

 MMsINC code: MMs01792181
Type: Neutral
Formula: C27H26N2O
SMILES:   Oc1ccc(cc1)C1C=C(N2C3(Nc4c2cccc4)C1CCCC3)c1ccccc1
InChI:   InChI=1/C27H26N2O/c30-21-15-13-19(14-16-21)22-18-26(20-8-2-1-3-9-20)29-25-12-5-4-11-24(25)28-27(29)17-7-6-10-23(22)27/h1-5,8-9,11-16,18,22-23,28,30H,6-7,10,17H2/t22-,23-,27+/m0/s1

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Potential Energy
Epot(MMFF94)=134.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.518 g/mol  logS: -6.48934  SlogP: 6.3491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234039  Sterimol/B1: 2.53322  Sterimol/B2: 3.57627  Sterimol/B3: 5.17086
  Sterimol/B4: 9.63632  Sterimol/L: 15.2951 
 
 Surface and Volume Properties
  Accessible surface: 648.491  Positive charged surface: 403.728  Negative charged surface: 244.763  Volume: 398.5
  Hydrophobic surface: 583.266  Hydrophilic surface: 65.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.