MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01620062

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7667 kcal/mol

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

Topological Properties
Globularity: 0.101849	Sterimol/B1: 3.53226	Sterimol/B2: 3.90295	Sterimol/B3: 4.29111
Sterimol/B4: 7.59367	Sterimol/L: 16.1594

Surface and Volume Properties
Accessible surface: 584.097	Positive charged surface: 427.499	Negative charged surface: 156.598	Volume: 314.125
Hydrophobic surface: 506.345	Hydrophilic surface: 77.752

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:

MMs01620061
ENAMINE-ZINC05524392