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ENAMINE-ZINC03195380

 MMsINC code: MMs01302743
Type: Neutral
Formula: C24H20N4O2
SMILES:   Oc1ccc(cc1)C1N(c2ccccc2)C(=O)Nc2n(nc(c12)C)-c1ccccc1
InChI:   InChI=1/C24H20N4O2/c1-16-21-22(17-12-14-20(29)15-13-17)27(18-8-4-2-5-9-18)24(30)25-23(21)28(26-16)19-10-6-3-7-11-19/h2-15,22,29H,1H3,(H,25,30)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=127.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -5.45297  SlogP: 5.12332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154088  Sterimol/B1: 2.08526  Sterimol/B2: 2.73825  Sterimol/B3: 6.27813
  Sterimol/B4: 8.12182  Sterimol/L: 16.2894 
 
 Surface and Volume Properties
  Accessible surface: 633.063  Positive charged surface: 352.808  Negative charged surface: 280.255  Volume: 378.75
  Hydrophobic surface: 522.291  Hydrophilic surface: 110.772
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.