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MMsINC code: MMs00003444

Type: Ionized
Formula: C₁₂H₁₇N₂O+

SMILES:

O(C)c1cc2c([nH]cc2C[NH+](C)C)cc1

InChI:

InChI=1/C12H16N2O/c1-14(2)8-9-7-13-12-5-4-10(15-3)6-11(9)12/h4-7,13H,8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3908 kcal/mol

Physical Properties
Molecular Weight: 205.281 g/mol	logS: -1.57222	SlogP: 1.0874	Reactive groups: 0

Topological Properties
Globularity: 0.0752722	Sterimol/B1: 2.30154	Sterimol/B2: 4.38418	Sterimol/B3: 4.46233
Sterimol/B4: 5.10548	Sterimol/L: 12.2874

Surface and Volume Properties
Accessible surface: 437.92	Positive charged surface: 353.573	Negative charged surface: 80.6158	Volume: 219.125
Hydrophobic surface: 334.821	Hydrophilic surface: 103.099

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:

MMs00003443
ACROSORGANICS-ZINC00057161