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COMGENEX-ZINC04752469

 MMsINC code: MMs01157202
Type: Neutral
Formula: C22H29N5O3
SMILES:   O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)NCC)Cc1cc(OC)ccc1
InChI:   InChI=1/C22H29N5O3/c1-3-23-22(28)27-8-7-19-18(15-27)21(26-9-11-30-12-10-26)25-20(24-19)14-16-5-4-6-17(13-16)29-2/h4-6,13H,3,7-12,14-15H2,1-2H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -3.04838  SlogP: 2.26654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811539  Sterimol/B1: 3.92151  Sterimol/B2: 4.11453  Sterimol/B3: 5.83833
  Sterimol/B4: 5.89725  Sterimol/L: 18.9504 
 
 Surface and Volume Properties
  Accessible surface: 710.738  Positive charged surface: 568.695  Negative charged surface: 142.043  Volume: 401.25
  Hydrophobic surface: 607.747  Hydrophilic surface: 102.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.