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PUBCHEM-ZINC06412002

 MMsINC code: MMs03715195
Type: Ionized
Formula: C12H29N2O2+
SMILES:   OC(C(NCC[NH2+]C(C(O)C)CC)CC)C
InChI:   InChI=1/C12H28N2O2/c1-5-11(9(3)15)13-7-8-14-12(6-2)10(4)16/h9-16H,5-8H2,1-4H3/p+1/t9-,10+,11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.376 g/mol  logS: -0.40733  SlogP: -0.5418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863687  Sterimol/B1: 2.51375  Sterimol/B2: 2.91565  Sterimol/B3: 4.57989
  Sterimol/B4: 6.79886  Sterimol/L: 14.0532 
 
 Surface and Volume Properties
  Accessible surface: 524.704  Positive charged surface: 403.829  Negative charged surface: 120.875  Volume: 268.25
  Hydrophobic surface: 340.033  Hydrophilic surface: 184.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03715194
PUBCHEM-ZINC06412002