MMsINC Database Search


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MMsINC code: MMs02598987

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

Oc1cc(Nc2c3cc(N(C)C)ccc3ncc2C(O)=O)ccc1

InChI:

InChI=1/C18H17N3O3/c1-21(2)12-6-7-16-14(9-12)17(15(10-19-16)18(23)24)20-11-4-3-5-13(22)8-11/h3-10,22H,1-2H3,(H,19,20)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.295 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.1286	SlogP: 3.4482	Reactive groups: 0

Topological Properties
Globularity: 0.126128	Sterimol/B1: 3.395	Sterimol/B2: 4.49231	Sterimol/B3: 4.86448
Sterimol/B4: 7.04505	Sterimol/L: 12.6736

Surface and Volume Properties
Accessible surface: 545.334	Positive charged surface: 391.233	Negative charged surface: 151.482	Volume: 303.875
Hydrophobic surface: 379.807	Hydrophilic surface: 165.527

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02598988
OTAVA-ZINC05510978