MMsINC Database Search


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MMsINC code: MMs03778610

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1nccc(c1)C)CC

InChI:

InChI=1/C18H17N3O3/c1-3-21-13-7-5-4-6-12(13)16(22)15(18(21)24)17(23)20-14-10-11(2)8-9-19-14/h4-10,24H,3H2,1-2H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4701 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.86217	SlogP: 2.82092	Reactive groups: 1

Topological Properties
Globularity: 0.0544734	Sterimol/B1: 2.39786	Sterimol/B2: 3.39087	Sterimol/B3: 3.85784
Sterimol/B4: 7.90679	Sterimol/L: 16.434

Surface and Volume Properties
Accessible surface: 569.384	Positive charged surface: 355.371	Negative charged surface: 214.013	Volume: 301.125
Hydrophobic surface: 413.835	Hydrophilic surface: 155.549

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.