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CHEMDIV-ZINC03049012

 MMsINC code: MMs00908256
Type: Ionized
Formula: C18H34N3O2+
SMILES:   O=C1N(C(C)C)C(CC1)C(=O)NCCC[NH+]1CCCCC1CC
InChI:   InChI=1/C18H33N3O2/c1-4-15-8-5-6-12-20(15)13-7-11-19-18(23)16-9-10-17(22)21(16)14(2)3/h14-16H,4-13H2,1-3H3,(H,19,23)/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.489 g/mol  logS: -2.07504  SlogP: 0.7395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938839  Sterimol/B1: 2.45513  Sterimol/B2: 4.46983  Sterimol/B3: 4.48305
  Sterimol/B4: 6.96087  Sterimol/L: 17.2605 
 
 Surface and Volume Properties
  Accessible surface: 635.425  Positive charged surface: 502.217  Negative charged surface: 133.208  Volume: 351.5
  Hydrophobic surface: 502.816  Hydrophilic surface: 132.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00908255
CHEMDIV-ZINC03049012