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ASINEX-ZINC04957186

 MMsINC code: MMs00413148
Type: Neutral
Formula: C24H28N2O2
SMILES:   Oc1c2ncccc2ccc1C(NC(=O)CCCC)c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H28N2O2/c1-4-5-8-21(27)26-22(19-11-9-17(10-12-19)16(2)3)20-14-13-18-7-6-15-25-23(18)24(20)28/h6-7,9-16,22,28H,4-5,8H2,1-3H3,(H,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -6.26943  SlogP: 5.5551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10907  Sterimol/B1: 3.19001  Sterimol/B2: 4.09663  Sterimol/B3: 4.27236
  Sterimol/B4: 11.2188  Sterimol/L: 17.7477 
 
 Surface and Volume Properties
  Accessible surface: 688.568  Positive charged surface: 471.934  Negative charged surface: 211.835  Volume: 389.375
  Hydrophobic surface: 546.375  Hydrophilic surface: 142.193
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.