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MMsINC code: MMs01771635

Type: Ionized
Formula: C₁₆H₂₂N₃O₃+

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)NCCC[NH+](C)C)cccc2

InChI:

InChI=1/C16H21N3O3/c1-18(2)10-6-9-17-15(21)13-14(20)11-7-4-5-8-12(11)19(3)16(13)22/h4-5,7-8,20H,6,9-10H2,1-3H3,(H,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3128 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -2.04071	SlogP: -0.4171	Reactive groups: 0

Topological Properties
Globularity: 0.0373481	Sterimol/B1: 2.29164	Sterimol/B2: 2.86605	Sterimol/B3: 4.08498
Sterimol/B4: 7.30917	Sterimol/L: 17.8414

Surface and Volume Properties
Accessible surface: 555.546	Positive charged surface: 441.053	Negative charged surface: 114.493	Volume: 301.5
Hydrophobic surface: 409.818	Hydrophilic surface: 145.728

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01771634
IBS-ZINC01645539