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PUBCHEM-ZINC00409822

 MMsINC code: MMs02678172
Type: Neutral
Formula: C7H16N2O
SMILES:   O=C(NC(CCC)CC)N
InChI:   InChI=1/C7H16N2O/c1-3-5-6(4-2)9-7(8)10/h6H,3-5H2,1-2H3,(H3,8,9,10)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.6043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.218 g/mol  logS: -1.2835  SlogP: 1.2334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114831  Sterimol/B1: 2.97889  Sterimol/B2: 3.00029  Sterimol/B3: 4.24614
  Sterimol/B4: 4.3364  Sterimol/L: 10.2015 
 
 Surface and Volume Properties
  Accessible surface: 356.266  Positive charged surface: 271.251  Negative charged surface: 85.0144  Volume: 157.875
  Hydrophobic surface: 209.642  Hydrophilic surface: 146.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.