MMsINC Database Search


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MMsINC code: MMs02140714

Type: Ionized
Formula: C₁₇H₂₃N₄O₂+

SMILES:

o1nc(C)c(NC(=O)N2CC[NH+](CC2)Cc2ccccc2)c1C

InChI:

InChI=1/C17H22N4O2/c1-13-16(14(2)23-19-13)18-17(22)21-10-8-20(9-11-21)12-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -2.38557	SlogP: 1.49044	Reactive groups: 0

Topological Properties
Globularity: 0.0684211	Sterimol/B1: 2.79425	Sterimol/B2: 2.91168	Sterimol/B3: 4.64915
Sterimol/B4: 7.05599	Sterimol/L: 16.8514

Surface and Volume Properties
Accessible surface: 583.376	Positive charged surface: 394.236	Negative charged surface: 189.14	Volume: 316.25
Hydrophobic surface: 513.234	Hydrophilic surface: 70.142

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:

MMs02140713
MAYBRIDGE-ZINC00146499