MMsINC Database Search


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MMsINC code: MMs01633086

Type: Ionized
Formula: C₁₇H₁₉N₄O₂+

SMILES:

O=[N+]([O-])c1cc(C#N)c(NCC([NH+](C)C)c2ccccc2)cc1

InChI:

InChI=1/C17H18N4O2/c1-20(2)17(13-6-4-3-5-7-13)12-19-16-9-8-15(21(22)23)10-14(16)11-18/h3-10,17,19H,12H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.34 kcal/mol

Physical Properties
Molecular Weight: 311.365 g/mol	logS: -3.9639	SlogP: 1.85968	Reactive groups: 0

Topological Properties
Globularity: 0.0863889	Sterimol/B1: 2.2306	Sterimol/B2: 4.32113	Sterimol/B3: 5.31639
Sterimol/B4: 5.59663	Sterimol/L: 16.6812

Surface and Volume Properties
Accessible surface: 554.331	Positive charged surface: 315.89	Negative charged surface: 238.441	Volume: 309.625
Hydrophobic surface: 363.994	Hydrophilic surface: 190.337

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

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:

MMs01633085
ENAMINE-ZINC05688259