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MMsINC code: MMs00941558

Type: Ionized
Formula: C₁₈H₃₄N₃O₂+

SMILES:

O=C1N(C(C)C)C(CC1)C(=O)NCCC[NH+]1CCCCC1CC

InChI:

InChI=1/C18H33N3O2/c1-4-15-8-5-6-12-20(15)13-7-11-19-18(23)16-9-10-17(22)21(16)14(2)3/h14-16H,4-13H2,1-3H3,(H,19,23)/p+1/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7394 kcal/mol

Physical Properties
Molecular Weight: 324.489 g/mol	logS: -2.07504	SlogP: 0.7395	Reactive groups: 0

Topological Properties
Globularity: 0.117017	Sterimol/B1: 2.32666	Sterimol/B2: 3.35451	Sterimol/B3: 5.87128
Sterimol/B4: 5.92641	Sterimol/L: 15.9665

Surface and Volume Properties
Accessible surface: 605.855	Positive charged surface: 469.222	Negative charged surface: 136.632	Volume: 354.5
Hydrophobic surface: 470.699	Hydrophilic surface: 135.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00941557
CHEMDIV-ZINC04676518