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COMGENEX-ZINC06677719

 MMsINC code: MMs01180224
Type: Neutral
Formula: C22H24N4O
SMILES:   O=C(N(Cc1cccnc1)Cc1nccn1C)C1CCc2c(C1)cccc2
InChI:   InChI=1/C22H24N4O/c1-25-12-11-24-21(25)16-26(15-17-5-4-10-23-14-17)22(27)20-9-8-18-6-2-3-7-19(18)13-20/h2-7,10-12,14,20H,8-9,13,15-16H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.461 g/mol  logS: -2.54977  SlogP: 4.04094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188056  Sterimol/B1: 3.8587  Sterimol/B2: 4.42094  Sterimol/B3: 4.79102
  Sterimol/B4: 8.13054  Sterimol/L: 14.576 
 
 Surface and Volume Properties
  Accessible surface: 600.809  Positive charged surface: 424.595  Negative charged surface: 176.214  Volume: 361.75
  Hydrophobic surface: 523.326  Hydrophilic surface: 77.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.