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CHEMSTAR-ZINC02362680

 MMsINC code: MMs01081144
Type: Neutral
Formula: C25H22N2O2
SMILES:   OC1(c2c(N(CCCc3ccccc3)C1=O)cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H22N2O2/c28-24-25(29,21-17-26-22-14-6-4-12-19(21)22)20-13-5-7-15-23(20)27(24)16-8-11-18-9-2-1-3-10-18/h1-7,9-10,12-15,17,26,29H,8,11,16H2/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -5.48978  SlogP: 4.69467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13364  Sterimol/B1: 3.70206  Sterimol/B2: 3.99567  Sterimol/B3: 5.63886
  Sterimol/B4: 6.54733  Sterimol/L: 18.0483 
 
 Surface and Volume Properties
  Accessible surface: 652.874  Positive charged surface: 363.392  Negative charged surface: 286.935  Volume: 379.25
  Hydrophobic surface: 549.758  Hydrophilic surface: 103.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.