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ENAMINE-ZINC06579860

 MMsINC code: MMs01676547
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C(Nc1ccc(cc1)\C=C(\C(=O)NCc1ccccc1)/c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C25H22N4O2/c1-17(30)27-20-13-11-18(12-14-20)15-21(24-28-22-9-5-6-10-23(22)29-24)25(31)26-16-19-7-3-2-4-8-19/h2-15H,16H2,1H3,(H,26,31)(H,27,30)(H,28,29)/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -6.04319  SlogP: 4.6447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658542  Sterimol/B1: 3.01354  Sterimol/B2: 5.2445  Sterimol/B3: 5.76076
  Sterimol/B4: 6.20769  Sterimol/L: 19.0134 
 
 Surface and Volume Properties
  Accessible surface: 712.621  Positive charged surface: 412.776  Negative charged surface: 299.844  Volume: 397.625
  Hydrophobic surface: 589.189  Hydrophilic surface: 123.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.