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PUBCHEM-ZINC00968640

 MMsINC code: MMs02746216
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C1NN=C(C(C1)C)c1ccc(N2CCN(CC2)C(=O)\C=C\c2ccc(cc2)C)cc1
InChI:   InChI=1/C25H28N4O2/c1-18-3-5-20(6-4-18)7-12-24(31)29-15-13-28(14-16-29)22-10-8-21(9-11-22)25-19(2)17-23(30)26-27-25/h3-12,19H,13-17H2,1-2H3,(H,26,30)/b12-7+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -5.07397  SlogP: 3.21712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394147  Sterimol/B1: 2.43655  Sterimol/B2: 3.46076  Sterimol/B3: 4.31499
  Sterimol/B4: 8.19388  Sterimol/L: 22.3234 
 
 Surface and Volume Properties
  Accessible surface: 728.89  Positive charged surface: 451.038  Negative charged surface: 277.852  Volume: 415.75
  Hydrophobic surface: 567.977  Hydrophilic surface: 160.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.