MMsINC Database Search


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MMsINC code: MMs03025233

Type: Ionized
Formula: C₁₇H₂₂N₃O+

SMILES:

O=C(NCC[NH+](CC=C)CC)c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H21N3O/c1-3-12-20(4-2)13-11-18-17(21)16-10-9-14-7-5-6-8-15(14)19-16/h3,5-10H,1,4,11-13H2,2H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6584 kcal/mol

Physical Properties
Molecular Weight: 284.383 g/mol	logS: -2.96941	SlogP: 1.0554	Reactive groups: 0

Topological Properties
Globularity: 0.0306855	Sterimol/B1: 2.35885	Sterimol/B2: 2.94099	Sterimol/B3: 3.58508
Sterimol/B4: 6.71637	Sterimol/L: 18.7682

Surface and Volume Properties
Accessible surface: 567.889	Positive charged surface: 372.888	Negative charged surface: 190.103	Volume: 302
Hydrophobic surface: 416.673	Hydrophilic surface: 151.216

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

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Parent related molecule:

MMs03025232
PUBCHEM-ZINC03623952