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CHEMDIV-ZINC06847081

 MMsINC code: MMs01047208
Type: Neutral
Formula: C16H25N3O3
SMILES:   O=C1N(CC(=O)N2C1CCC2)CC(=O)NC1CCCCCC1
InChI:   InChI=1/C16H25N3O3/c20-14(17-12-6-3-1-2-4-7-12)10-18-11-15(21)19-9-5-8-13(19)16(18)22/h12-13H,1-11H2,(H,17,20)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -2.58385  SlogP: 0.6586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630295  Sterimol/B1: 2.27196  Sterimol/B2: 4.24215  Sterimol/B3: 4.44733
  Sterimol/B4: 5.07485  Sterimol/L: 16.3928 
 
 Surface and Volume Properties
  Accessible surface: 555.055  Positive charged surface: 426.661  Negative charged surface: 128.394  Volume: 300
  Hydrophobic surface: 439.455  Hydrophilic surface: 115.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.