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SPECS-ZINC04666717

 MMsINC code: MMs03942898
Type: Ionized
Formula: C17H19N2O+
SMILES:   Oc1ccc(cc1)C[NH2+]CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H18N2O/c20-15-7-5-13(6-8-15)11-18-10-9-14-12-19-17-4-2-1-3-16(14)17/h1-8,12,18-20H,9-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.352 g/mol  logS: -2.85831  SlogP: 2.44597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027998  Sterimol/B1: 2.57161  Sterimol/B2: 2.94684  Sterimol/B3: 3.31088
  Sterimol/B4: 6.86377  Sterimol/L: 17.5439 
 
 Surface and Volume Properties
  Accessible surface: 541.544  Positive charged surface: 350.591  Negative charged surface: 186.774  Volume: 280.625
  Hydrophobic surface: 415.096  Hydrophilic surface: 126.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03942897
SPECS-ZINC04666717