MMsINC Database Search


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MMsINC code: MMs00833729

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)N)c1c(cccc1C)C

InChI:

InChI=1/C17H18N2O3/c1-11-4-3-5-12(2)16(11)22-10-15(20)19-14-8-6-13(7-9-14)17(18)21/h3-9H,10H2,1-2H3,(H2,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8603 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.00475	SlogP: 2.41984	Reactive groups: 0

Topological Properties
Globularity: 0.0452366	Sterimol/B1: 2.10292	Sterimol/B2: 2.11855	Sterimol/B3: 4.46494
Sterimol/B4: 6.86909	Sterimol/L: 17.9361

Surface and Volume Properties
Accessible surface: 551.575	Positive charged surface: 328.742	Negative charged surface: 222.833	Volume: 291.75
Hydrophobic surface: 402.14	Hydrophilic surface: 149.435

Pharmacophoric Properties
Hydrogen bond donors: 2	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.