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FDA-ZINC01530631

 MMsINC code: MMs01725507
Type: Ionized
Formula: C10H25N2O2+
SMILES:   OCC(NCC[NH2+]C(CC)CO)CC
InChI:   InChI=1/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+1/t9-,10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.322 g/mol  logS: 0.24709  SlogP: -1.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986924  Sterimol/B1: 2.30677  Sterimol/B2: 3.73342  Sterimol/B3: 4.71814
  Sterimol/B4: 5.11016  Sterimol/L: 13.8563 
 
 Surface and Volume Properties
  Accessible surface: 477.528  Positive charged surface: 395.204  Negative charged surface: 82.3241  Volume: 230.75
  Hydrophobic surface: 330.542  Hydrophilic surface: 146.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01725506
FDA-ZINC01530631