MMsINC Database Search


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MMsINC code: MMs00806628

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O=C1N(CC(C)C)C(=O)c2c1cc(NC(=O)CC)cc2

InChI:

InChI=1/C15H18N2O3/c1-4-13(18)16-10-5-6-11-12(7-10)15(20)17(14(11)19)8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8777 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.0767	SlogP: 2.2871	Reactive groups: 0

Topological Properties
Globularity: 0.034754	Sterimol/B1: 2.089	Sterimol/B2: 2.82672	Sterimol/B3: 3.37566
Sterimol/B4: 7.26335	Sterimol/L: 16.0715

Surface and Volume Properties
Accessible surface: 521	Positive charged surface: 339.52	Negative charged surface: 181.48	Volume: 268.625
Hydrophobic surface: 346.736	Hydrophilic surface: 174.264

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.