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ASINEX-ZINC01330160

 MMsINC code: MMs00237066
Type: Neutral
Formula: C24H26N4O2
SMILES:   O1CCCC1CNc1n2C=C(C=Cc2nc1C1=Cc2c(NC1=O)c(C)c(cc2)C)C
InChI:   InChI=1/C24H26N4O2/c1-14-6-9-20-26-22(23(28(20)13-14)25-12-18-5-4-10-30-18)19-11-17-8-7-15(2)16(3)21(17)27-24(19)29/h6-9,11,13,18,25H,4-5,10,12H2,1-3H3,(H,27,29)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=197.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -4.83052  SlogP: 4.47114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217635  Sterimol/B1: 2.87308  Sterimol/B2: 3.58967  Sterimol/B3: 4.53488
  Sterimol/B4: 8.65573  Sterimol/L: 17.3879 
 
 Surface and Volume Properties
  Accessible surface: 672.36  Positive charged surface: 439.689  Negative charged surface: 232.67  Volume: 391.125
  Hydrophobic surface: 593.656  Hydrophilic surface: 78.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.