MMsINC Database Search


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MMsINC code: MMs02598986

Type: Ionized
Formula: C₁₈H₁₆N₃O₂-

SMILES:

O=C([O-])c1cnc2c(cc(N(C)C)cc2)c1Nc1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-21(2)13-8-9-16-14(10-13)17(15(11-19-16)18(22)23)20-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8806 kcal/mol

Physical Properties
Molecular Weight: 306.345 g/mol	logS: -3.751	SlogP: 2.4079	Reactive groups: 0

Topological Properties
Globularity: 0.0966356	Sterimol/B1: 2.86994	Sterimol/B2: 4.17421	Sterimol/B3: 5.80647
Sterimol/B4: 6.60366	Sterimol/L: 13.2512

Surface and Volume Properties
Accessible surface: 516.321	Positive charged surface: 335.397	Negative charged surface: 178.09	Volume: 295.625
Hydrophobic surface: 414.128	Hydrophilic surface: 102.193

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

MMs02598985
OTAVA-ZINC05510977