MMsINC Database Search


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MMsINC code: MMs00121956

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

OC=1c2c(NC(=O)C=1C(=O)NCCC(C)C)cccc2

InChI:

InChI=1/C15H18N2O3/c1-9(2)7-8-16-14(19)12-13(18)10-5-3-4-6-11(10)17-15(12)20/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1225 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.63085	SlogP: 2.0701	Reactive groups: 0

Topological Properties
Globularity: 0.0448986	Sterimol/B1: 2.46686	Sterimol/B2: 2.90364	Sterimol/B3: 4.92092
Sterimol/B4: 5.73779	Sterimol/L: 16.7995

Surface and Volume Properties
Accessible surface: 519.665	Positive charged surface: 327.381	Negative charged surface: 192.284	Volume: 266.5
Hydrophobic surface: 341.556	Hydrophilic surface: 178.109

Pharmacophoric Properties
Hydrogen bond donors: 3	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.