MMsINC Database Search


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MMsINC code: MMs02817046

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C1c2c(cccc2)C(=O)c2nc(n(c12)C(CC)(C)C)C

InChI:

InChI=1/C17H18N2O2/c1-5-17(3,4)19-10(2)18-13-14(19)16(21)12-9-7-6-8-11(12)15(13)20/h6-9H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.821 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.86476	SlogP: 3.42352	Reactive groups: 0

Topological Properties
Globularity: 0.0624247	Sterimol/B1: 2.58336	Sterimol/B2: 2.70481	Sterimol/B3: 4.60929
Sterimol/B4: 6.40994	Sterimol/L: 14.3325

Surface and Volume Properties
Accessible surface: 481.123	Positive charged surface: 279.472	Negative charged surface: 201.651	Volume: 271.625
Hydrophobic surface: 353.075	Hydrophilic surface: 128.048

Pharmacophoric Properties
Hydrogen bond donors: 0	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.