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MMsINC code: MMs02437424

Type: Ionized
Formula: C₁₇H₂₄N₃O+

SMILES:

O=C(N(C)C)C[NH+]1CCCCC1c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C17H23N3O/c1-19(2)17(21)12-20-10-6-5-9-16(20)15-11-13-7-3-4-8-14(13)18-15/h3-4,7-8,11,16,18H,5-6,9-10,12H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3874 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -2.49549	SlogP: 1.4615	Reactive groups: 0

Topological Properties
Globularity: 0.183352	Sterimol/B1: 2.86683	Sterimol/B2: 2.91269	Sterimol/B3: 5.04747
Sterimol/B4: 7.36858	Sterimol/L: 13.6782

Surface and Volume Properties
Accessible surface: 523.122	Positive charged surface: 411.546	Negative charged surface: 109.807	Volume: 302.625
Hydrophobic surface: 483.679	Hydrophilic surface: 39.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02437423
NCID-ZINC05080932