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IBS-ZINC02253049

 MMsINC code: MMs01815746
Type: Neutral
Formula: C29H32N2O
SMILES:   Oc1c(cc(cc1C(C)(C)C)-c1n(nc(c1)-c1ccccc1)-c1ccccc1)C(C)(C)C
InChI:   InChI=1/C29H32N2O/c1-28(2,3)23-17-21(18-24(27(23)32)29(4,5)6)26-19-25(20-13-9-7-10-14-20)30-31(26)22-15-11-8-12-16-22/h7-19,32H,1-6H3

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Potential Energy
Epot(MMFF94)=174.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.588 g/mol  logS: -9.37946  SlogP: 7.5069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890239  Sterimol/B1: 2.51648  Sterimol/B2: 3.22399  Sterimol/B3: 5.15071
  Sterimol/B4: 11.4848  Sterimol/L: 16.813 
 
 Surface and Volume Properties
  Accessible surface: 701.632  Positive charged surface: 422.853  Negative charged surface: 278.779  Volume: 444.125
  Hydrophobic surface: 577.835  Hydrophilic surface: 123.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.