MMsINC Database Search


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MMsINC code: MMs00838602

Type: Ionized
Formula: C₁₉H₁₈N₃O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)N(CCc1ncccc1)C

InChI:

InChI=1/C19H19N3O3/c1-22(11-9-13-6-4-5-10-20-13)17(23)12-15-14-7-2-3-8-16(14)21-18(15)19(24)25/h2-8,10,21H,9,11-12H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6363 kcal/mol

Physical Properties
Molecular Weight: 336.371 g/mol	logS: -2.88331	SlogP: 1.16994	Reactive groups: 0

Topological Properties
Globularity: 0.0980678	Sterimol/B1: 2.26211	Sterimol/B2: 2.39106	Sterimol/B3: 5.94931
Sterimol/B4: 7.20682	Sterimol/L: 16.8852

Surface and Volume Properties
Accessible surface: 590.614	Positive charged surface: 361.29	Negative charged surface: 225.034	Volume: 322.75
Hydrophobic surface: 463.471	Hydrophilic surface: 127.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00838601
CHEMDIV-ZINC00201552