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AURORAFEINCHEMIE-ZINC04073425

 MMsINC code: MMs00466377
Type: Neutral
Formula: C23H31N3O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CCCOCCCC)C1=O)C
InChI:   InChI=1/C23H31N3O4/c1-4-5-12-30-13-6-10-25-15-20(27)26-11-9-17-18-14-16(29-3)7-8-19(18)24-21(17)23(26,2)22(25)28/h7-8,14,24H,4-6,9-13,15H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.03333  SlogP: 3.13687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392494  Sterimol/B1: 3.31485  Sterimol/B2: 3.74934  Sterimol/B3: 4.68541
  Sterimol/B4: 7.41831  Sterimol/L: 23.4334 
 
 Surface and Volume Properties
  Accessible surface: 727.017  Positive charged surface: 548.752  Negative charged surface: 171.488  Volume: 406.5
  Hydrophobic surface: 602.078  Hydrophilic surface: 124.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.