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IBS-ZINC01787665

 MMsINC code: MMs01774907
Type: Neutral
Formula: C25H21N3O2
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1cc2c3c(n(c2cc1)C)cccc3
InChI:   InChI=1/C25H21N3O2/c1-28-21-9-5-3-7-16(21)17-12-14(10-11-22(17)28)23-24-18(13-20(27-23)25(29)30)15-6-2-4-8-19(15)26-24/h2-12,20,23,26-27H,13H2,1H3,(H,29,30)/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.462 g/mol  logS: -5.5464  SlogP: 4.95577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161233  Sterimol/B1: 2.22226  Sterimol/B2: 5.35564  Sterimol/B3: 6.0346
  Sterimol/B4: 7.72475  Sterimol/L: 16.6117 
 
 Surface and Volume Properties
  Accessible surface: 642.198  Positive charged surface: 391.002  Negative charged surface: 235.048  Volume: 377.375
  Hydrophobic surface: 527.265  Hydrophilic surface: 114.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.