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COMGENEX-ZINC04368230

 MMsINC code: MMs01132805
Type: Neutral
Formula: C24H32N4O2
SMILES:   O1N=C(CC1CN(Cc1ccccc1)C(=O)NC(C)(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N4O2/c1-24(2,3)25-23(29)28(16-18-9-7-6-8-10-18)17-21-15-22(26-30-21)19-11-13-20(14-12-19)27(4)5/h6-14,21H,15-17H2,1-5H3,(H,25,29)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=99.0832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -4.53284  SlogP: 4.5223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418053  Sterimol/B1: 2.58389  Sterimol/B2: 2.85469  Sterimol/B3: 4.7823
  Sterimol/B4: 10.0504  Sterimol/L: 20.0453 
 
 Surface and Volume Properties
  Accessible surface: 723.775  Positive charged surface: 504.906  Negative charged surface: 218.869  Volume: 422.875
  Hydrophobic surface: 626.279  Hydrophilic surface: 97.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.