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ANALYTICONDISCOVERY-ZINC04260105

 MMsINC code: MMs00034243
Type: Neutral
Formula: C21H33N3O3
SMILES:   O=C1N2C(CN(CC2)C(=O)C2CCCCC2)C(=O)NC1CC1CCCCC1
InChI:   InChI=1/C21H33N3O3/c25-19-18-14-23(20(26)16-9-5-2-6-10-16)11-12-24(18)21(27)17(22-19)13-15-7-3-1-4-8-15/h15-18H,1-14H2,(H,22,25)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=126.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.513 g/mol  logS: -5.05151  SlogP: 2.0749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562015  Sterimol/B1: 3.33736  Sterimol/B2: 3.47522  Sterimol/B3: 4.43328
  Sterimol/B4: 5.31404  Sterimol/L: 19.7074 
 
 Surface and Volume Properties
  Accessible surface: 635.563  Positive charged surface: 481.492  Negative charged surface: 154.071  Volume: 372.375
  Hydrophobic surface: 512.403  Hydrophilic surface: 123.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.