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PUBCHEM-ZINC05932901

 MMsINC code: MMs03450840
Type: Neutral
Formula: C25H22N2O2
SMILES:   Oc1c(nc2c(cccc2)c1C(=O)NC(CC)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -6.44966  SlogP: 5.584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10396  Sterimol/B1: 2.51301  Sterimol/B2: 4.50671  Sterimol/B3: 6.30117
  Sterimol/B4: 8.282  Sterimol/L: 16.0506 
 
 Surface and Volume Properties
  Accessible surface: 663.817  Positive charged surface: 377.109  Negative charged surface: 278.164  Volume: 381.375
  Hydrophobic surface: 574.891  Hydrophilic surface: 88.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.