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NCID-ZINC01696333

 MMsINC code: MMs02327112
Type: Neutral
Formula: C13H23N3O2
SMILES:   O=C1N(CCC)C(=O)N(C=C1NCCC)CCC
InChI:   InChI=1/C13H23N3O2/c1-4-7-14-11-10-15(8-5-2)13(18)16(9-6-3)12(11)17/h10,14H,4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.346 g/mol  logS: -1.6205  SlogP: 1.9116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648836  Sterimol/B1: 2.76171  Sterimol/B2: 3.20779  Sterimol/B3: 4.08451
  Sterimol/B4: 7.69158  Sterimol/L: 14.9559 
 
 Surface and Volume Properties
  Accessible surface: 528.672  Positive charged surface: 398.431  Negative charged surface: 130.241  Volume: 265.25
  Hydrophobic surface: 395.322  Hydrophilic surface: 133.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.