MMsINC Database Search


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MMsINC code: MMs00081478

Type: Ionized
Formula: C₁₆H₂₂N₃O+

SMILES:

Oc1c2c(nc(C)c1C[NH+]1CCN(CC1)C)cccc2

InChI:

InChI=1/C16H21N3O/c1-12-14(11-19-9-7-18(2)8-10-19)16(20)13-5-3-4-6-15(13)17-12/h3-6H,7-11H2,1-2H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2158 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -1.81865	SlogP: 0.84552	Reactive groups: 0

Topological Properties
Globularity: 0.0999881	Sterimol/B1: 2.11678	Sterimol/B2: 3.16182	Sterimol/B3: 4.13012
Sterimol/B4: 7.03977	Sterimol/L: 15.6441

Surface and Volume Properties
Accessible surface: 515.508	Positive charged surface: 395.341	Negative charged surface: 115.131	Volume: 284.5
Hydrophobic surface: 452.62	Hydrophilic surface: 62.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00081477
ASINEX-ZINC00139396