MMsINC Database Search


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MMsINC code: MMs00111613

Type: Ionized
Formula: C₁₂H₂₀NO₂+

SMILES:

O(C)c1ccc(cc1)C[NH2+]C(COC)C

InChI:

InChI=1/C12H19NO2/c1-10(9-14-2)13-8-11-4-6-12(15-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6734 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -1.62122	SlogP: 1.0599	Reactive groups: 0

Topological Properties
Globularity: 0.0993865	Sterimol/B1: 2.4646	Sterimol/B2: 3.38812	Sterimol/B3: 3.91554
Sterimol/B4: 6.36404	Sterimol/L: 14.4617

Surface and Volume Properties
Accessible surface: 480.217	Positive charged surface: 388.544	Negative charged surface: 91.6726	Volume: 232.5
Hydrophobic surface: 433.352	Hydrophilic surface: 46.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00111612
ASINEX-ZINC00294258