MMsINC Database Search


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MMsINC code: MMs00106035

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)NCC(C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1349 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.69619	SlogP: 1.7043	Reactive groups: 0

Topological Properties
Globularity: 0.0500744	Sterimol/B1: 2.8736	Sterimol/B2: 4.25923	Sterimol/B3: 4.40103
Sterimol/B4: 5.17471	Sterimol/L: 15.4506

Surface and Volume Properties
Accessible surface: 509.471	Positive charged surface: 333.681	Negative charged surface: 175.79	Volume: 264.875
Hydrophobic surface: 371.025	Hydrophilic surface: 138.446

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.