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PUBCHEM-ZINC01086504

 MMsINC code: MMs02766980
Type: Neutral
Formula: C25H25N3O2
SMILES:   Oc1ccccc1\C=C\1/N=C(N(\N=C\2/CC(C=C(C/2)C)(C)C)C/1=O)c1ccccc
1
InChI:   InChI=1/C25H25N3O2/c1-17-13-20(16-25(2,3)15-17)27-28-23(18-9-5-4-6-10-18)26-21(24(28)30)14-19-11-7-8-12-22(19)29/h4-12,14-15,29H,13,16H2,1-3H3/b21-14+,27-20+

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Potential Energy
Epot(MMFF94)=158.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -6.23256  SlogP: 5.1444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142299  Sterimol/B1: 2.13212  Sterimol/B2: 3.11947  Sterimol/B3: 7.15553
  Sterimol/B4: 9.88965  Sterimol/L: 15.1084 
 
 Surface and Volume Properties
  Accessible surface: 664.374  Positive charged surface: 408.982  Negative charged surface: 255.392  Volume: 397.625
  Hydrophobic surface: 546.963  Hydrophilic surface: 117.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.