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MMsINC code: MMs03211263

Type: Ionized
Formula: C₂₀H₂₉N₄O+

SMILES:

Oc1cc2c3c(n(c2cc1)C)c(cnc3NCCC[NH+](CC)CC)C

InChI:

InChI=1/C20H28N4O/c1-5-24(6-2)11-7-10-21-20-18-16-12-15(25)8-9-17(16)23(4)19(18)14(3)13-22-20/h8-9,12-13,25H,5-7,10-11H2,1-4H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0516 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -2.79326	SlogP: 2.82642	Reactive groups: 0

Topological Properties
Globularity: 0.0408546	Sterimol/B1: 2.01053	Sterimol/B2: 4.65881	Sterimol/B3: 5.39595
Sterimol/B4: 7.87831	Sterimol/L: 16.7071

Surface and Volume Properties
Accessible surface: 654.033	Positive charged surface: 477.435	Negative charged surface: 163.877	Volume: 363.5
Hydrophobic surface: 523.772	Hydrophilic surface: 130.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03211262
PUBCHEM-ZINC05139276