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CHEMBRIDGE-ZINC03002201

 MMsINC code: MMs00750576
Type: Ionized
Formula: C17H22NO+
SMILES:   O(CC[NH2+]Cc1ccccc1)c1ccc(cc1C)C
InChI:   InChI=1/C17H21NO/c1-14-8-9-17(15(2)12-14)19-11-10-18-13-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.369 g/mol  logS: -3.5801  SlogP: 2.71224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780511  Sterimol/B1: 3.06118  Sterimol/B2: 3.70304  Sterimol/B3: 4.59551
  Sterimol/B4: 5.79611  Sterimol/L: 15.949 
 
 Surface and Volume Properties
  Accessible surface: 549.974  Positive charged surface: 371.635  Negative charged surface: 178.339  Volume: 285
  Hydrophobic surface: 521.987  Hydrophilic surface: 27.987
 
 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:


MMs00750575
CHEMBRIDGE-ZINC03002201