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CHEMBRIDGE-ZINC02876975

 MMsINC code: MMs00732225
Type: Neutral
Formula: C21H24N4O3
SMILES:   O1CCCC1CNc1nc(nc2c1cccc2)Nc1cc(OC)ccc1OC
InChI:   InChI=1/C21H24N4O3/c1-26-14-9-10-19(27-2)18(12-14)24-21-23-17-8-4-3-7-16(17)20(25-21)22-13-15-6-5-11-28-15/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3,(H2,22,23,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -5.25998  SlogP: 3.9815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293255  Sterimol/B1: 2.59372  Sterimol/B2: 4.19207  Sterimol/B3: 5.55178
  Sterimol/B4: 8.20137  Sterimol/L: 18.0117 
 
 Surface and Volume Properties
  Accessible surface: 681.339  Positive charged surface: 520.916  Negative charged surface: 154.47  Volume: 366.25
  Hydrophobic surface: 592.766  Hydrophilic surface: 88.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.