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ASINEX-ZINC02307012

 MMsINC code: MMs00268441
Type: Neutral
Formula: C26H30N2O3
SMILES:   O=C1N(CCCCCC(=O)NC(C)c2cc3CCCCc3cc2)C(=O)c2c1cccc2
InChI:   InChI=1/C26H30N2O3/c1-18(20-15-14-19-9-4-5-10-21(19)17-20)27-24(29)13-3-2-8-16-28-25(30)22-11-6-7-12-23(22)26(28)31/h6-7,11-12,14-15,17-18H,2-5,8-10,13,16H2,1H3,(H,27,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -6.56588  SlogP: 4.69464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371467  Sterimol/B1: 2.24788  Sterimol/B2: 2.24947  Sterimol/B3: 5.72157
  Sterimol/B4: 6.88265  Sterimol/L: 24.3837 
 
 Surface and Volume Properties
  Accessible surface: 765.889  Positive charged surface: 506.951  Negative charged surface: 258.938  Volume: 421.375
  Hydrophobic surface: 633.652  Hydrophilic surface: 132.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.