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MMsINC code: MMs02350319

Type: Ionized
Formula: C₁₂H₂₀NO₂+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1016 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -1.35237	SlogP: 0.7975	Reactive groups: 0

Topological Properties
Globularity: 0.0553621	Sterimol/B1: 2.46648	Sterimol/B2: 2.83903	Sterimol/B3: 3.98871
Sterimol/B4: 4.87452	Sterimol/L: 17.3354

Surface and Volume Properties
Accessible surface: 487.674	Positive charged surface: 386.401	Negative charged surface: 101.273	Volume: 231
Hydrophobic surface: 396.781	Hydrophilic surface: 90.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02350318
NCID-ZINC01726603