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IBS-ZINC04729858

 MMsINC code: MMs01890124
Type: Neutral
Formula: C29H27NO
SMILES:   O1C23N(C4=C(CCc5c4cccc5)C(C2CCCC3)c2ccccc2)c2c1cccc2
InChI:   InChI=1/C29H27NO/c1-2-11-21(12-3-1)27-23-18-17-20-10-4-5-13-22(20)28(23)30-25-15-6-7-16-26(25)31-29(30)19-9-8-14-24(27)29/h1-7,10-13,15-16,24,27H,8-9,14,17-19H2/t24-,27-,29+/m1/s1

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Potential Energy
Epot(MMFF94)=142.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.541 g/mol  logS: -7.49404  SlogP: 6.92677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159491  Sterimol/B1: 3.1444  Sterimol/B2: 4.57328  Sterimol/B3: 4.67748
  Sterimol/B4: 8.04358  Sterimol/L: 14.2936 
 
 Surface and Volume Properties
  Accessible surface: 618.089  Positive charged surface: 403.213  Negative charged surface: 214.876  Volume: 404.875
  Hydrophobic surface: 613.469  Hydrophilic surface: 4.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.