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VITASM-ZINC04702636

 MMsINC code: MMs03958417
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(c1cc(ccc1)C)c1cc2cc([nH]c2cc1)C(=O)NCCCOCCCC
InChI:   InChI=1/C23H28N2O3/c1-3-4-12-27-13-6-11-24-23(26)22-16-18-15-20(9-10-21(18)25-22)28-19-8-5-7-17(2)14-19/h5,7-10,14-16,25H,3-4,6,11-13H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -5.61907  SlogP: 5.20522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198384  Sterimol/B1: 3.12328  Sterimol/B2: 3.93151  Sterimol/B3: 4.20378
  Sterimol/B4: 4.76435  Sterimol/L: 26.4639 
 
 Surface and Volume Properties
  Accessible surface: 758.756  Positive charged surface: 507.69  Negative charged surface: 246.125  Volume: 388.875
  Hydrophobic surface: 657.149  Hydrophilic surface: 101.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.