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NCID-ZINC04777743

 MMsINC code: MMs02404963
Type: Ionized
Formula: C12H17N2O+
SMILES:   O=C1N2C(C3CC(C2)C[NH+](C3)C)=CC=C1
InChI:   InChI=1/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/p+1/t9-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.281 g/mol  logS: -1.08891  SlogP: -0.5669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364447  Sterimol/B1: 2.42784  Sterimol/B2: 2.46256  Sterimol/B3: 5.37668
  Sterimol/B4: 5.57841  Sterimol/L: 10.7522 
 
 Surface and Volume Properties
  Accessible surface: 400.901  Positive charged surface: 311.274  Negative charged surface: 89.6268  Volume: 210
  Hydrophobic surface: 322.266  Hydrophilic surface: 78.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02404962
NCID-ZINC04777743