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NIH-ZINC00277021

 MMsINC code: MMs02520980
Type: Ionized
Formula: C18H29N2O+
SMILES:   O(C)c1cc(N2CC[NH+](CC2)C2CC(CCC2)C)ccc1
InChI:   InChI=1/C18H28N2O/c1-15-5-3-6-16(13-15)19-9-11-20(12-10-19)17-7-4-8-18(14-17)21-2/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3/p+1/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.443 g/mol  logS: -3.37137  SlogP: 1.9788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546646  Sterimol/B1: 2.51932  Sterimol/B2: 3.38054  Sterimol/B3: 4.28206
  Sterimol/B4: 6.36209  Sterimol/L: 16.7396 
 
 Surface and Volume Properties
  Accessible surface: 572.616  Positive charged surface: 472.537  Negative charged surface: 100.079  Volume: 317.25
  Hydrophobic surface: 516.502  Hydrophilic surface: 56.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02520979
NIH-ZINC00277021