MMsINC Database Search


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MMsINC code: MMs03620873

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=Cc1c2c(n(c1)CC(=O)Nc1ncccc1)c(ccc2)CC

InChI:

InChI=1/C18H17N3O2/c1-2-13-6-5-7-15-14(12-22)10-21(18(13)15)11-17(23)20-16-8-3-4-9-19-16/h3-10,12H,2,11H2,1H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9141 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.30014	SlogP: 3.31627	Reactive groups: 1

Topological Properties
Globularity: 0.168401	Sterimol/B1: 2.12591	Sterimol/B2: 2.84214	Sterimol/B3: 5.4119
Sterimol/B4: 8.75144	Sterimol/L: 14.6057

Surface and Volume Properties
Accessible surface: 551.581	Positive charged surface: 339.138	Negative charged surface: 206.483	Volume: 298
Hydrophobic surface: 407.112	Hydrophilic surface: 144.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.