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PUBCHEM-ZINC05915012

 MMsINC code: MMs03442323
Type: Neutral
Formula: C18H30N2O2
SMILES:   O=C(NC1CC(CC(C1)(C)C)(CNC(=O)C1CC1)C)C1CC1
InChI:   InChI=1/C18H30N2O2/c1-17(2)8-14(20-16(22)13-6-7-13)9-18(3,10-17)11-19-15(21)12-4-5-12/h12-14H,4-11H2,1-3H3,(H,19,21)(H,20,22)/t14-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.45 g/mol  logS: -2.81786  SlogP: 2.6238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102467  Sterimol/B1: 2.55907  Sterimol/B2: 3.25686  Sterimol/B3: 4.83355
  Sterimol/B4: 9.3819  Sterimol/L: 15.9261 
 
 Surface and Volume Properties
  Accessible surface: 601.605  Positive charged surface: 416.476  Negative charged surface: 185.129  Volume: 328.625
  Hydrophobic surface: 400.554  Hydrophilic surface: 201.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.