MMsINC Database Search


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MMsINC code: MMs01478273

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O(C(=O)CCNC(=O)c1cc2c([nH]c(C)c2C)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8307 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.58486	SlogP: 2.07764	Reactive groups: 1

Topological Properties
Globularity: 0.00896429	Sterimol/B1: 2.09375	Sterimol/B2: 2.51199	Sterimol/B3: 2.52623
Sterimol/B4: 6.66071	Sterimol/L: 18.9427

Surface and Volume Properties
Accessible surface: 543.052	Positive charged surface: 361.642	Negative charged surface: 175.605	Volume: 270
Hydrophobic surface: 427.085	Hydrophilic surface: 115.967

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.