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MMsINC code: MMs02855210

Type: Ionized
Formula: C₁₉H₃₂NO+

SMILES:

O(CC[NH+](C)C)C1(CCCCC1C)c1ccccc1CC

InChI:

InChI=1/C19H31NO/c1-5-17-11-6-7-12-18(17)19(21-15-14-20(3)4)13-9-8-10-16(19)2/h6-7,11-12,16H,5,8-10,13-15H2,1-4H3/p+1/t16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5639 kcal/mol

Physical Properties
Molecular Weight: 290.471 g/mol	logS: -4.03663	SlogP: 3.12697	Reactive groups: 0

Topological Properties
Globularity: 0.244528	Sterimol/B1: 2.57135	Sterimol/B2: 5.53222	Sterimol/B3: 6.23075
Sterimol/B4: 6.34955	Sterimol/L: 13.4037

Surface and Volume Properties
Accessible surface: 539.203	Positive charged surface: 429.825	Negative charged surface: 109.378	Volume: 334.75
Hydrophobic surface: 460.72	Hydrophilic surface: 78.483

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:

MMs02855209
PUBCHEM-ZINC02019593