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KEYORGANICS-ZINC04024790

 MMsINC code: MMs02117046
Type: Ionized
Formula: C16H24N3O2+
SMILES:   OC=1C=CN(CCc2[nH+]c[nH]c2)C(=O)C=1CCCCCC
InChI:   InChI=1/C16H23N3O2/c1-2-3-4-5-6-14-15(20)8-10-19(16(14)21)9-7-13-11-17-12-18-13/h8,10-12,20H,2-7,9H2,1H3,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -3.4136  SlogP: 2.50967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356497  Sterimol/B1: 2.27288  Sterimol/B2: 3.26136  Sterimol/B3: 4.07766
  Sterimol/B4: 8.06903  Sterimol/L: 18.6179 
 
 Surface and Volume Properties
  Accessible surface: 593.257  Positive charged surface: 481.415  Negative charged surface: 111.842  Volume: 302.375
  Hydrophobic surface: 398.173  Hydrophilic surface: 195.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02117045
KEYORGANICS-ZINC04024790