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MMsINC code: MMs01620060

Type: Ionized
Formula: C₁₈H₂₆NO₂+

SMILES:

O(C(=O)\C=C\c1ccccc1)C1CCCCC1C[NH+](C)C

InChI:

InChI=1/C18H25NO2/c1-19(2)14-16-10-6-7-11-17(16)21-18(20)13-12-15-8-4-3-5-9-15/h3-5,8-9,12-13,16-17H,6-7,10-11,14H2,1-2H3/p+1/b13-12+/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6443 kcal/mol

Physical Properties
Molecular Weight: 288.411 g/mol	logS: -3.49163	SlogP: 1.9463	Reactive groups: 0

Topological Properties
Globularity: 0.0860776	Sterimol/B1: 2.21421	Sterimol/B2: 2.817	Sterimol/B3: 4.94428
Sterimol/B4: 9.05329	Sterimol/L: 16.1224

Surface and Volume Properties
Accessible surface: 595.441	Positive charged surface: 435.788	Negative charged surface: 159.653	Volume: 315.5
Hydrophobic surface: 513.21	Hydrophilic surface: 82.231

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

search links for this molecule:

Parent related molecule:

MMs01620059
ENAMINE-ZINC05524389