MMsINC Database Search


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MMsINC code: MMs02142805

Type: Ionized
Formula: C₁₅H₂₀N₃O₂+

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCC[NH+](C)C)c1C

InChI:

InChI=1/C15H19N3O2/c1-11-13(15(19)16-9-10-18(2)3)14(17-20-11)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7867 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -2.75943	SlogP: 0.52432	Reactive groups: 0

Topological Properties
Globularity: 0.0842036	Sterimol/B1: 2.26092	Sterimol/B2: 3.34003	Sterimol/B3: 3.50908
Sterimol/B4: 10.2108	Sterimol/L: 13.3644

Surface and Volume Properties
Accessible surface: 537.858	Positive charged surface: 367.415	Negative charged surface: 170.443	Volume: 280.625
Hydrophobic surface: 421.751	Hydrophilic surface: 116.107

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:

MMs02142804
MAYBRIDGE-ZINC00155132