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CHEMBRIDGE-ZINC04986218

 MMsINC code: MMs00819916
Type: Ionized
Formula: C17H28NO+
SMILES:   O(C)c1ccc(cc1)CC[NH2+]C1CCC(CC1)CC
InChI:   InChI=1/C17H27NO/c1-3-14-4-8-16(9-5-14)18-13-12-15-6-10-17(19-2)11-7-15/h6-7,10-11,14,16,18H,3-5,8-9,12-13H2,1-2H3/p+1/t14-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.417 g/mol  logS: -3.71442  SlogP: 2.76987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517968  Sterimol/B1: 2.24949  Sterimol/B2: 3.28198  Sterimol/B3: 3.99404
  Sterimol/B4: 6.54166  Sterimol/L: 18.0694 
 
 Surface and Volume Properties
  Accessible surface: 562.592  Positive charged surface: 439.72  Negative charged surface: 122.872  Volume: 300
  Hydrophobic surface: 516.908  Hydrophilic surface: 45.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00819915
CHEMBRIDGE-ZINC04986218