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CHEMBRIDGE-ZINC04777105

 MMsINC code: MMs00786519
Type: Neutral
Formula: C21H25N3O3
SMILES:   O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC(=O)C(CC)CC)C1
InChI:   InChI=1/C21H25N3O3/c1-4-13(5-2)20(26)24-21-22-12-17-18(23-21)10-15(11-19(17)25)14-6-8-16(27-3)9-7-14/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,22,23,24,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -4.81084  SlogP: 3.77257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485762  Sterimol/B1: 2.78505  Sterimol/B2: 3.56529  Sterimol/B3: 5.54488
  Sterimol/B4: 6.49892  Sterimol/L: 20.9803 
 
 Surface and Volume Properties
  Accessible surface: 649.663  Positive charged surface: 461.09  Negative charged surface: 188.573  Volume: 360.75
  Hydrophobic surface: 496.273  Hydrophilic surface: 153.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.