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PUBCHEM-ZINC00743518

 MMsINC code: MMs02735817
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)=110.975 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: 0.112546  Sterimol/B1: 2.46045  Sterimol/B2: 3.62704  Sterimol/B3: 5.45256
  Sterimol/B4: 7.18312  Sterimol/L: 18.1006 
 
 Surface and Volume Properties
  Accessible surface: 655.342  Positive charged surface: 485.124  Negative charged surface: 170.218  Volume: 394.625
  Hydrophobic surface: 502.698  Hydrophilic surface: 152.644
 
 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.