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MMsINC code: MMs02855355

Type: Ionized
Formula: C₁₉H₃₂NO+

SMILES:

O(CC[NH+](C)C)C1(CCCCC1CC)c1ccccc1C

InChI:

InChI=1/C19H31NO/c1-5-17-11-8-9-13-19(17,21-15-14-20(3)4)18-12-7-6-10-16(18)2/h6-7,10,12,17H,5,8-9,11,13-15H2,1-4H3/p+1/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4012 kcal/mol

Physical Properties
Molecular Weight: 290.471 g/mol	logS: -4.03663	SlogP: 3.26312	Reactive groups: 0

Topological Properties
Globularity: 0.385469	Sterimol/B1: 2.42774	Sterimol/B2: 3.75849	Sterimol/B3: 7.16091
Sterimol/B4: 7.67903	Sterimol/L: 12.8599

Surface and Volume Properties
Accessible surface: 544.994	Positive charged surface: 432.742	Negative charged surface: 112.252	Volume: 334.125
Hydrophobic surface: 480.092	Hydrophilic surface: 64.902

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02855354
PUBCHEM-ZINC02019736