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COMGENEX-ZINC00700341

 MMsINC code: MMs01125284
Type: Neutral
Formula: C20H22N4O2
SMILES:   O=C(N1CCc2c(C1)cccc2)C1CCCN(C1)C(=O)c1nccnc1
InChI:   InChI=1/C20H22N4O2/c25-19(24-11-7-15-4-1-2-5-16(15)13-24)17-6-3-10-23(14-17)20(26)18-12-21-8-9-22-18/h1-2,4-5,8-9,12,17H,3,6-7,10-11,13-14H2/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=121.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -1.38887  SlogP: 2.18007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543452  Sterimol/B1: 2.59554  Sterimol/B2: 3.17942  Sterimol/B3: 4.44257
  Sterimol/B4: 6.12282  Sterimol/L: 18.5664 
 
 Surface and Volume Properties
  Accessible surface: 592.138  Positive charged surface: 432.14  Negative charged surface: 159.998  Volume: 338.5
  Hydrophobic surface: 504.247  Hydrophilic surface: 87.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.