MMsINC Database Search


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MMsINC code: MMs00003440

Type: Ionized
Formula: C₁₃H₁₉N₂O+

SMILES:

O(C)c1cc2c([nH]cc2CC[NH+](C)C)cc1

InChI:

InChI=1/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2038 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -1.63369	SlogP: 0.86347	Reactive groups: 0

Topological Properties
Globularity: 0.0658338	Sterimol/B1: 2.44211	Sterimol/B2: 3.34765	Sterimol/B3: 4.18188
Sterimol/B4: 6.86323	Sterimol/L: 13.6804

Surface and Volume Properties
Accessible surface: 470.55	Positive charged surface: 381.927	Negative charged surface: 84.2501	Volume: 237.75
Hydrophobic surface: 359.852	Hydrophilic surface: 110.698

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:

MMs00003439
ACROSORGANICS-ZINC00057152