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MMsINC code: MMs00943054

Type: Ionized
Formula: C₁₉H₃₆N₃O₂+

SMILES:

O=C1N(C(CC1)C(=O)NCCC[NH+](CCCC)C)C1CCCCC1

InChI:

InChI=1/C19H35N3O2/c1-3-4-14-21(2)15-8-13-20-19(24)17-11-12-18(23)22(17)16-9-6-5-7-10-16/h16-17H,3-15H2,1-2H3,(H,20,24)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4713 kcal/mol

Physical Properties
Molecular Weight: 338.516 g/mol	logS: -2.65283	SlogP: 1.1312	Reactive groups: 0

Topological Properties
Globularity: 0.0707825	Sterimol/B1: 3.75096	Sterimol/B2: 3.90698	Sterimol/B3: 4.66065
Sterimol/B4: 6.70884	Sterimol/L: 17.7585

Surface and Volume Properties
Accessible surface: 653.494	Positive charged surface: 532.759	Negative charged surface: 120.736	Volume: 369.5
Hydrophobic surface: 528.574	Hydrophilic surface: 124.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00943053
CHEMDIV-ZINC04708825