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COMGENEX-ZINC04799198

 MMsINC code: MMs01162905
Type: Neutral
Formula: C22H29N5O3
SMILES:   O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)NCC)Cc1ccc(OC)cc1
InChI:   InChI=1/C22H29N5O3/c1-3-23-22(28)27-9-8-19-18(15-27)21(26-10-12-30-13-11-26)25-20(24-19)14-16-4-6-17(29-2)7-5-16/h4-7H,3,8-15H2,1-2H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0489 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: 0.0835792  Sterimol/B1: 3.86565  Sterimol/B2: 4.25886  Sterimol/B3: 5.68491
  Sterimol/B4: 6.10348  Sterimol/L: 19.4359 
 
 Surface and Volume Properties
  Accessible surface: 705.85  Positive charged surface: 566.171  Negative charged surface: 139.679  Volume: 400.125
  Hydrophobic surface: 600.979  Hydrophilic surface: 104.871
 
 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.