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IFLAB-ZINC00139775

 MMsINC code: MMs01975029
Type: Ionized
Formula: C17H23N2O2+
SMILES:   O1C(C[NH+](CC1C)Cc1c(nc2c(cccc2)c1O)C)C
InChI:   InChI=1/C17H22N2O2/c1-11-8-19(9-12(2)21-11)10-15-13(3)18-16-7-5-4-6-14(16)17(15)20/h4-7,11-12H,8-10H2,1-3H3,(H,18,20)/p+1/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -2.71782  SlogP: 1.70732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120166  Sterimol/B1: 2.17024  Sterimol/B2: 3.04438  Sterimol/B3: 4.02047
  Sterimol/B4: 8.09414  Sterimol/L: 14.4914 
 
 Surface and Volume Properties
  Accessible surface: 531.579  Positive charged surface: 368.874  Negative charged surface: 157.668  Volume: 296.75
  Hydrophobic surface: 426.634  Hydrophilic surface: 104.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01975028
IFLAB-ZINC00139775