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CHEMDIV-ZINC06803924

 MMsINC code: MMs01031091
Type: Neutral
Formula: C25H30N4O2
SMILES:   O1Cc2c(n(nc2)CC(=O)NCCCN(CC)c2cc(ccc2)C)-c2cc(ccc12)C
InChI:   InChI=1/C25H30N4O2/c1-4-28(21-8-5-7-18(2)13-21)12-6-11-26-24(30)16-29-25-20(15-27-29)17-31-23-10-9-19(3)14-22(23)25/h5,7-10,13-15H,4,6,11-12,16-17H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.65403  SlogP: 4.62494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327653  Sterimol/B1: 2.33547  Sterimol/B2: 2.39767  Sterimol/B3: 4.62632
  Sterimol/B4: 8.71201  Sterimol/L: 19.7084 
 
 Surface and Volume Properties
  Accessible surface: 741.338  Positive charged surface: 516.395  Negative charged surface: 224.943  Volume: 424.875
  Hydrophobic surface: 622.259  Hydrophilic surface: 119.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.