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PUBCHEM-ZINC02457457

 MMsINC code: MMs02888127
Type: Neutral
Formula: C17H27N3O3
SMILES:   O=C1NC(CC1)C(=O)NC1(CCCCC1)C(=O)NC1CCCC1
InChI:   InChI=1/C17H27N3O3/c21-14-9-8-13(19-14)15(22)20-17(10-4-1-5-11-17)16(23)18-12-6-2-3-7-12/h12-13H,1-11H2,(H,18,23)(H,19,21)(H,20,22)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -2.76784  SlogP: 1.1429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137203  Sterimol/B1: 2.30304  Sterimol/B2: 3.28179  Sterimol/B3: 3.94221
  Sterimol/B4: 10.0097  Sterimol/L: 13.2932 
 
 Surface and Volume Properties
  Accessible surface: 550.972  Positive charged surface: 392.93  Negative charged surface: 158.042  Volume: 317
  Hydrophobic surface: 439.015  Hydrophilic surface: 111.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.