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KEYORGANICS-ZINC01393525

 MMsINC code: MMs02101452
Type: Neutral
Formula: C25H24N2O2
SMILES:   O(C)c1ccc(cc1)-c1cn(nc1-c1ccc(OC)cc1)Cc1ccc(cc1)C
InChI:   InChI=1/C25H24N2O2/c1-18-4-6-19(7-5-18)16-27-17-24(20-8-12-22(28-2)13-9-20)25(26-27)21-10-14-23(29-3)15-11-21/h4-15,17H,16H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -6.87907  SlogP: 5.85742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909866  Sterimol/B1: 2.52863  Sterimol/B2: 5.87098  Sterimol/B3: 6.10097
  Sterimol/B4: 6.15217  Sterimol/L: 18.4577 
 
 Surface and Volume Properties
  Accessible surface: 703.743  Positive charged surface: 482.426  Negative charged surface: 221.317  Volume: 393
  Hydrophobic surface: 651.96  Hydrophilic surface: 51.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.