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CHEMBRIDGE-ZINC02902862

 MMsINC code: MMs00739567
Type: Tautomer
Formula: C28H21NO
SMILES:   O1c2c(cccc2)C(C(\C=N/c2ccccc2)=C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H21NO/c1-4-12-21(13-5-1)27-24-18-10-11-19-26(24)30-28(22-14-6-2-7-15-22)25(27)20-29-23-16-8-3-9-17-23/h1-20,27H/b29-20-/t27-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1526.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.482 g/mol  logS: -7.88184  SlogP: 7.0247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191025  Sterimol/B1: 2.22562  Sterimol/B2: 4.0675  Sterimol/B3: 4.75717
  Sterimol/B4: 9.41062  Sterimol/L: 14.6238 
 
 Surface and Volume Properties
  Accessible surface: 615.292  Positive charged surface: 377.826  Negative charged surface: 237.466  Volume: 396
  Hydrophobic surface: 587.114  Hydrophilic surface: 28.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00739566
CHEMBRIDGE-ZINC02902862