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MMsINC code: MMs02667395

Type: Ionized
Formula: C₁₉H₃₂NO+

SMILES:

O(C(c1c(cccc1C)C)C1CCCCC1)CC[NH+](C)C

InChI:

InChI=1/C19H31NO/c1-15-9-8-10-16(2)18(15)19(21-14-13-20(3)4)17-11-6-5-7-12-17/h8-10,17,19H,5-7,11-14H2,1-4H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4194 kcal/mol

Physical Properties
Molecular Weight: 290.471 g/mol	logS: -4.49679	SlogP: 3.18144	Reactive groups: 0

Topological Properties
Globularity: 0.333662	Sterimol/B1: 2.54309	Sterimol/B2: 3.8717	Sterimol/B3: 6.13584
Sterimol/B4: 8.3057	Sterimol/L: 12.6621

Surface and Volume Properties
Accessible surface: 552.242	Positive charged surface: 444.229	Negative charged surface: 108.012	Volume: 336.25
Hydrophobic surface: 508.466	Hydrophilic surface: 43.776

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02667394
PUBCHEM-ZINC00377891