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CHEMDIV-ZINC02919860

 MMsINC code: MMs00891236
Type: Neutral
Formula: C26H25N3O
SMILES:   O(CC)c1ccc(cc1)C1n2c3c(nc2NC(=C1)c1cc(C)c(cc1)C)cccc3
InChI:   InChI=1/C26H25N3O/c1-4-30-21-13-11-19(12-14-21)25-16-23(20-10-9-17(2)18(3)15-20)28-26-27-22-7-5-6-8-24(22)29(25)26/h5-16,25H,4H2,1-3H3,(H,27,28)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.506 g/mol  logS: -7.67823  SlogP: 6.20334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120636  Sterimol/B1: 2.22811  Sterimol/B2: 2.75577  Sterimol/B3: 5.62162
  Sterimol/B4: 12.153  Sterimol/L: 16.8384 
 
 Surface and Volume Properties
  Accessible surface: 692.631  Positive charged surface: 420.741  Negative charged surface: 271.89  Volume: 400
  Hydrophobic surface: 606.717  Hydrophilic surface: 85.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.