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CHEMBRIDGE-ZINC00758160

 MMsINC code: MMs00644224
Type: Ionized
Formula: C16H27N2O2+
SMILES:   O(C)c1cc(NC2CC[NH+](CC2)CCC)ccc1OC
InChI:   InChI=1/C16H26N2O2/c1-4-9-18-10-7-13(8-11-18)17-14-5-6-15(19-2)16(12-14)20-3/h5-6,12-13,17H,4,7-11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.404 g/mol  logS: -2.23696  SlogP: 1.573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464394  Sterimol/B1: 2.43059  Sterimol/B2: 4.16444  Sterimol/B3: 4.2787
  Sterimol/B4: 5.26267  Sterimol/L: 17.7286 
 
 Surface and Volume Properties
  Accessible surface: 573.143  Positive charged surface: 485.937  Negative charged surface: 87.2065  Volume: 301.125
  Hydrophobic surface: 503.509  Hydrophilic surface: 69.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00644223
CHEMBRIDGE-ZINC00758160