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PUBCHEM-ZINC02135545

 MMsINC code: MMs02874894
Type: Ionized
Formula: C16H17N2O2+
SMILES:   O(N=C=O)Cc1ccc(cc1)-c1cc(ccc1)CC[NH3+]
InChI:   InChI=1/C16H16N2O2/c17-9-8-13-2-1-3-16(10-13)15-6-4-14(5-7-15)11-20-18-12-19/h1-7,10H,8-9,11,17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.324 g/mol  logS: -3.52039  SlogP: 2.17177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0465613  Sterimol/B1: 2.55903  Sterimol/B2: 3.00203  Sterimol/B3: 3.81532
  Sterimol/B4: 6.71831  Sterimol/L: 18.4848 
 
 Surface and Volume Properties
  Accessible surface: 558.888  Positive charged surface: 367.749  Negative charged surface: 185.362  Volume: 273.125
  Hydrophobic surface: 353.901  Hydrophilic surface: 204.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02874893
PUBCHEM-ZINC02135545