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CHEMDIV-ZINC06808939

 MMsINC code: MMs01036450
Type: Neutral
Formula: C25H28N4O2
SMILES:   o1cccc1CNC(=O)CCc1c(c2c(nc1C)n(nc2C)-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C25H28N4O2/c1-15-8-9-20(13-16(15)2)29-25-24(19(5)28-29)17(3)22(18(4)27-25)10-11-23(30)26-14-21-7-6-12-31-21/h6-9,12-13H,10-11,14H2,1-5H3,(H,26,30)

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Potential Energy
Epot(MMFF94)=118.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -7.02192  SlogP: 5.07097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755456  Sterimol/B1: 2.39111  Sterimol/B2: 4.23302  Sterimol/B3: 4.67392
  Sterimol/B4: 8.96872  Sterimol/L: 20.9555 
 
 Surface and Volume Properties
  Accessible surface: 755.605  Positive charged surface: 437.198  Negative charged surface: 312.156  Volume: 418
  Hydrophobic surface: 670.552  Hydrophilic surface: 85.053
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.