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MMsINC code: MMs02109841

Type: Ionized
Formula: C₁₄H₁₇N₂O+

SMILES:

O=C(NCC[NH3+])Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C14H16N2O/c15-8-9-16-14(17)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7315 kcal/mol

Physical Properties
Molecular Weight: 229.303 g/mol	logS: -3.13733	SlogP: 0.74037	Reactive groups: 0

Topological Properties
Globularity: 0.08083	Sterimol/B1: 2.63969	Sterimol/B2: 2.92692	Sterimol/B3: 3.97986
Sterimol/B4: 7.29417	Sterimol/L: 13.8568

Surface and Volume Properties
Accessible surface: 475.482	Positive charged surface: 329.469	Negative charged surface: 137.642	Volume: 240.625
Hydrophobic surface: 352.708	Hydrophilic surface: 122.774

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02109840
KEYORGANICS-ZINC01736635