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CHEMDIV-ZINC06874242

 MMsINC code: MMs01050424
Type: Neutral
Formula: C24H27N3O2
SMILES:   O=C1N(Cc2c1cccc2)C(CC(C)C)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H27N3O2/c1-16(2)13-22(27-15-18-7-3-4-9-20(18)24(27)29)23(28)25-12-11-17-14-26-21-10-6-5-8-19(17)21/h3-10,14,16,22,26H,11-13,15H2,1-2H3,(H,25,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.39868  SlogP: 4.16367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10782  Sterimol/B1: 2.1986  Sterimol/B2: 3.97377  Sterimol/B3: 5.54246
  Sterimol/B4: 9.14791  Sterimol/L: 18.6584 
 
 Surface and Volume Properties
  Accessible surface: 698.624  Positive charged surface: 434.211  Negative charged surface: 260.388  Volume: 394
  Hydrophobic surface: 552.802  Hydrophilic surface: 145.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.