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ASINEX-ZINC00869242

 MMsINC code: MMs00200909
Type: Neutral
Formula: C24H29N3O2
SMILES:   Oc1c2ncccc2ccc1C(NC(=O)C(C)C)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C24H29N3O2/c1-5-27(6-2)19-12-9-18(10-13-19)21(26-24(29)16(3)4)20-14-11-17-8-7-15-25-22(17)23(20)28/h7-16,21,28H,5-6H2,1-4H3,(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -4.51823  SlogP: 4.7437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142768  Sterimol/B1: 2.49692  Sterimol/B2: 4.37494  Sterimol/B3: 5.67803
  Sterimol/B4: 9.54738  Sterimol/L: 14.5998 
 
 Surface and Volume Properties
  Accessible surface: 684.862  Positive charged surface: 456.462  Negative charged surface: 223.188  Volume: 403.25
  Hydrophobic surface: 510.903  Hydrophilic surface: 173.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.