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ASINEX-ZINC01198961

 MMsINC code: MMs00230840
Type: Neutral
Formula: C24H24N2O3
SMILES:   O(C(=O)CNC(c1cc(ccc1NC(=O)c1ccccc1)C)c1ccccc1)C
InChI:   InChI=1/C24H24N2O3/c1-17-13-14-21(26-24(28)19-11-7-4-8-12-19)20(15-17)23(25-16-22(27)29-2)18-9-5-3-6-10-18/h3-15,23,25H,16H2,1-2H3,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -5.74536  SlogP: 4.19482  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226862  Sterimol/B1: 2.3932  Sterimol/B2: 3.73863  Sterimol/B3: 6.82088
  Sterimol/B4: 10.1566  Sterimol/L: 17.0548 
 
 Surface and Volume Properties
  Accessible surface: 686.289  Positive charged surface: 414.135  Negative charged surface: 272.154  Volume: 386.875
  Hydrophobic surface: 613.035  Hydrophilic surface: 73.254
 
 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.