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ASINEX-ZINC04909808

 MMsINC code: MMs00403214
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1cc(OC)ccc1C1N(CCC)C(=O)c2[nH]nc(c12)-c1ccc(OC)cc1
InChI:   InChI=1/C23H25N3O4/c1-5-12-26-22(17-11-10-16(29-3)13-18(17)30-4)19-20(24-25-21(19)23(26)27)14-6-8-15(28-2)9-7-14/h6-11,13,22H,5,12H2,1-4H3,(H,24,25)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=123.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.97958  SlogP: 4.1532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179658  Sterimol/B1: 3.81879  Sterimol/B2: 5.58875  Sterimol/B3: 6.18847
  Sterimol/B4: 6.71066  Sterimol/L: 16.0405 
 
 Surface and Volume Properties
  Accessible surface: 646.501  Positive charged surface: 473.989  Negative charged surface: 172.512  Volume: 391.875
  Hydrophobic surface: 493.498  Hydrophilic surface: 153.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.