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CHEMBRIDGE-ZINC02470406

 MMsINC code: MMs00709811
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(CC)c1ccc(cc1C)C(Nc1ncccc1)c1ccc2c(nc(cc2)C)c1O
InChI:   InChI=1/C25H25N3O2/c1-4-30-21-13-11-19(15-16(21)2)23(28-22-7-5-6-14-26-22)20-12-10-18-9-8-17(3)27-24(18)25(20)29/h5-15,23,29H,4H2,1-3H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -4.8483  SlogP: 5.64794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18224  Sterimol/B1: 3.70295  Sterimol/B2: 5.95851  Sterimol/B3: 5.9977
  Sterimol/B4: 8.90079  Sterimol/L: 15.9011 
 
 Surface and Volume Properties
  Accessible surface: 709.466  Positive charged surface: 460.133  Negative charged surface: 243.66  Volume: 402.375
  Hydrophobic surface: 612.919  Hydrophilic surface: 96.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.