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CHEMBRIDGE-ZINC02997792

 MMsINC code: MMs00748646
Type: Neutral
Formula: C27H23NO3
SMILES:   O=C1N(CCOCc2ccccc2)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C27H23NO3/c29-26-24-22-18-10-4-5-11-19(18)23(21-13-7-6-12-20(21)22)25(24)27(30)28(26)14-15-31-16-17-8-2-1-3-9-17/h1-13,22-25H,14-16H2/t22-,23+,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.485 g/mol  logS: -5.26943  SlogP: 4.3618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161941  Sterimol/B1: 3.28903  Sterimol/B2: 3.36572  Sterimol/B3: 5.90635
  Sterimol/B4: 8.25039  Sterimol/L: 16.7303 
 
 Surface and Volume Properties
  Accessible surface: 647.634  Positive charged surface: 396.871  Negative charged surface: 250.763  Volume: 393.25
  Hydrophobic surface: 578.7  Hydrophilic surface: 68.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.