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PUBCHEM-ZINC00743516

 MMsINC code: MMs02735815
Type: Neutral
Formula: C21H37N3O3
SMILES:   O=C(N1CCN(CC1C)C(=O)C(NC(=O)C(C)C)C(C)C)C1CCCCC1
InChI:   InChI=1/C21H37N3O3/c1-14(2)18(22-19(25)15(3)4)21(27)23-11-12-24(16(5)13-23)20(26)17-9-7-6-8-10-17/h14-18H,6-13H2,1-5H3,(H,22,25)/t16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=93.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.545 g/mol  logS: -3.36849  SlogP: 2.4228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140306  Sterimol/B1: 2.11342  Sterimol/B2: 3.61472  Sterimol/B3: 6.19586
  Sterimol/B4: 7.96573  Sterimol/L: 17.8046 
 
 Surface and Volume Properties
  Accessible surface: 665.47  Positive charged surface: 484.075  Negative charged surface: 181.395  Volume: 394.25
  Hydrophobic surface: 505.982  Hydrophilic surface: 159.488
 
 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.