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ENAMINE-ZINC06787657

 MMsINC code: MMs01697526
Type: Ionized
Formula: C16H24NO+
SMILES:   O(C)c1ccc(cc1)CC[NH2+]CC1CCC=CC1
InChI:   InChI=1/C16H23NO/c1-18-16-9-7-14(8-10-16)11-12-17-13-15-5-3-2-4-6-15/h2-3,7-10,15,17H,4-6,11-13H2,1H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.374 g/mol  logS: -2.22289  SlogP: 2.15737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372576  Sterimol/B1: 2.89613  Sterimol/B2: 2.98077  Sterimol/B3: 3.69367
  Sterimol/B4: 4.68118  Sterimol/L: 18.7918 
 
 Surface and Volume Properties
  Accessible surface: 545.412  Positive charged surface: 416.323  Negative charged surface: 129.089  Volume: 279
  Hydrophobic surface: 478.298  Hydrophilic surface: 67.114
 
 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:


MMs01697525
ENAMINE-ZINC06787657