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VITASM-ZINC04592772

 MMsINC code: MMs03953393
Type: Ionized
Formula: C12H23N2O+
SMILES:   O=C(N1CC(CCC1)C)C1CC[NH2+]CC1
InChI:   InChI=1/C12H22N2O/c1-10-3-2-8-14(9-10)12(15)11-4-6-13-7-5-11/h10-11,13H,2-9H2,1H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.329 g/mol  logS: -0.66445  SlogP: 0.2183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121606  Sterimol/B1: 2.16031  Sterimol/B2: 2.9812  Sterimol/B3: 3.7606
  Sterimol/B4: 6.60207  Sterimol/L: 12.2857 
 
 Surface and Volume Properties
  Accessible surface: 444.985  Positive charged surface: 383.555  Negative charged surface: 61.4295  Volume: 231.125
  Hydrophobic surface: 344.898  Hydrophilic surface: 100.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03953392
VITASM-ZINC04592772