MMsINC Database Search


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

MMsINC code: MMs01730204

Type: Ionized
Formula: C₁₈H₂₅N₂O₂+

SMILES:

O(C)c1cc2c(n(C)c(C)c2C(=O)C[NH+]2CCCCC2)cc1

InChI:

InChI=1/C18H24N2O2/c1-13-18(17(21)12-20-9-5-4-6-10-20)15-11-14(22-3)7-8-16(15)19(13)2/h7-8,11H,4-6,9-10,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1815 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -2.86512	SlogP: 2.10602	Reactive groups: 0

Topological Properties
Globularity: 0.0479171	Sterimol/B1: 2.21319	Sterimol/B2: 2.81634	Sterimol/B3: 3.6354
Sterimol/B4: 10.3738	Sterimol/L: 14.8423

Surface and Volume Properties
Accessible surface: 565.02	Positive charged surface: 437.533	Negative charged surface: 121.743	Volume: 316
Hydrophobic surface: 511.035	Hydrophilic surface: 53.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01730203
IBS-ZINC00117557