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CHEMDIV-ZINC03056210

 MMsINC code: MMs00908844
Type: Neutral
Formula: C25H30N4O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C25H30N4O2/c1-18-8-9-20(16-19(18)2)27-24-17-22(21-6-3-4-7-23(21)28-24)25(30)26-10-5-11-29-12-14-31-15-13-29/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.39011  SlogP: 4.04734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02343  Sterimol/B1: 2.97706  Sterimol/B2: 4.0733  Sterimol/B3: 4.13391
  Sterimol/B4: 9.83233  Sterimol/L: 21.3812 
 
 Surface and Volume Properties
  Accessible surface: 749.91  Positive charged surface: 531.953  Negative charged surface: 212.676  Volume: 422.125
  Hydrophobic surface: 664.699  Hydrophilic surface: 85.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00908845
CHEMDIV-ZINC03056210