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ANALYTICONDISCOVERY-ZINC05412803

 MMsINC code: MMs00036575
Type: Neutral
Formula: C21H40N2O3
SMILES:   OCC(NC(=O)CC1CCN(CC1CC)C(=O)CCCCC)CC(C)C
InChI:   InChI=1/C21H40N2O3/c1-5-7-8-9-21(26)23-11-10-18(17(6-2)14-23)13-20(25)22-19(15-24)12-16(3)4/h16-19,24H,5-15H2,1-4H3,(H,22,25)/t17-,18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=52.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.562 g/mol  logS: -4.16898  SlogP: 3.3547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532321  Sterimol/B1: 2.7121  Sterimol/B2: 3.8152  Sterimol/B3: 4.1524
  Sterimol/B4: 8.20932  Sterimol/L: 21.4519 
 
 Surface and Volume Properties
  Accessible surface: 713.26  Positive charged surface: 559.151  Negative charged surface: 154.109  Volume: 400.375
  Hydrophobic surface: 536.532  Hydrophilic surface: 176.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.