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ASINEX-ZINC04240773

 MMsINC code: MMs00321275
Type: Neutral
Formula: C25H26N2O3
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C25H26N2O3/c28-24(26-21-14-7-8-15-21)23(20-12-5-2-6-13-20)27(18-19-10-3-1-4-11-19)25(29)22-16-9-17-30-22/h1-6,9-13,16-17,21,23H,7-8,14-15,18H2,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.84088  SlogP: 5.084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277353  Sterimol/B1: 2.24687  Sterimol/B2: 4.44466  Sterimol/B3: 5.68749
  Sterimol/B4: 9.36105  Sterimol/L: 14.857 
 
 Surface and Volume Properties
  Accessible surface: 606.918  Positive charged surface: 380.03  Negative charged surface: 226.888  Volume: 398
  Hydrophobic surface: 549.501  Hydrophilic surface: 57.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.