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IBS-ZINC02299191

 MMsINC code: MMs01827068
Type: Neutral
Formula: C35H26N2O3
SMILES:   O=C1N(CC(O)Cn2c3c(ccc4c3cccc4)c(c2-c2ccccc2)-c2ccccc2)C(=O)c
2c1cccc2
InChI:   InChI=1/C35H26N2O3/c38-26(22-37-34(39)28-17-9-10-18-29(28)35(37)40)21-36-32(25-14-5-2-6-15-25)31(24-12-3-1-4-13-24)30-20-19-23-11-7-8-16-27(23)33(30)36/h1-20,26,38H,21-22H2/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.604 g/mol  logS: -10.4099  SlogP: 7.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162886  Sterimol/B1: 3.40891  Sterimol/B2: 4.56361  Sterimol/B3: 6.97617
  Sterimol/B4: 10.7145  Sterimol/L: 18.0481 
 
 Surface and Volume Properties
  Accessible surface: 786.499  Positive charged surface: 435.102  Negative charged surface: 338.859  Volume: 503.625
  Hydrophobic surface: 707.695  Hydrophilic surface: 78.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.