MMsINC Database Search


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MMsINC code: MMs02661944

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O(C)c1cc2c([nH]cc2CCN(C(=O)C)C(=O)C)cc1

InChI:

InChI=1/C15H18N2O3/c1-10(18)17(11(2)19)7-6-12-9-16-15-5-4-13(20-3)8-14(12)15/h4-5,8-9,16H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0032 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.2288	SlogP: 2.11397	Reactive groups: 0

Topological Properties
Globularity: 0.0343427	Sterimol/B1: 2.43738	Sterimol/B2: 2.48686	Sterimol/B3: 3.19386
Sterimol/B4: 8.215	Sterimol/L: 14.2103

Surface and Volume Properties
Accessible surface: 502.949	Positive charged surface: 319.323	Negative charged surface: 179.293	Volume: 267.125
Hydrophobic surface: 367.627	Hydrophilic surface: 135.322

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.