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CHEMBRIDGE-ZINC01195454

 MMsINC code: MMs00685511
Type: Neutral
Formula: C27H23NO3
SMILES:   O=C1N(c2ccccc2CC)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)CO
InChI:   InChI=1/C27H23NO3/c1-2-16-9-3-8-14-21(16)28-25(30)23-22-17-10-4-6-12-19(17)27(15-29,24(23)26(28)31)20-13-7-5-11-18(20)22/h3-14,22-24,29H,2,15H2,1H3/t22-,23-,24-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.485 g/mol  logS: -5.53046  SlogP: 3.79207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228023  Sterimol/B1: 3.59123  Sterimol/B2: 4.1386  Sterimol/B3: 6.31632
  Sterimol/B4: 6.85196  Sterimol/L: 15.4413 
 
 Surface and Volume Properties
  Accessible surface: 623.717  Positive charged surface: 362.775  Negative charged surface: 260.942  Volume: 392.5
  Hydrophobic surface: 516.925  Hydrophilic surface: 106.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.