MMsINC Database Search


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

MMsINC code: MMs02246559

Type: Ionized
Formula: C₁₇H₂₆N₃O+

SMILES:

O(C)c1cc2c(cc1)ccnc2NCCC[NH+](CC)CC

InChI:

InChI=1/C17H25N3O/c1-4-20(5-2)12-6-10-18-17-16-13-15(21-3)8-7-14(16)9-11-19-17/h7-9,11,13H,4-6,10,12H2,1-3H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0491 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -2.89241	SlogP: 1.9701	Reactive groups: 0

Topological Properties
Globularity: 0.0442635	Sterimol/B1: 2.1039	Sterimol/B2: 5.22777	Sterimol/B3: 5.25255
Sterimol/B4: 6.55661	Sterimol/L: 16.1948

Surface and Volume Properties
Accessible surface: 602.144	Positive charged surface: 463.48	Negative charged surface: 126.459	Volume: 313
Hydrophobic surface: 503.403	Hydrophilic surface: 98.741

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02246558
NCID-ZINC01592007