MMsINC Database Search


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MMsINC code: MMs00259786

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1C(=O)NC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8232 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.00964	SlogP: 1.8484	Reactive groups: 0

Topological Properties
Globularity: 0.0640353	Sterimol/B1: 2.30965	Sterimol/B2: 2.60841	Sterimol/B3: 3.97335
Sterimol/B4: 8.6204	Sterimol/L: 14.5531

Surface and Volume Properties
Accessible surface: 513.341	Positive charged surface: 352.584	Negative charged surface: 160.757	Volume: 266.25
Hydrophobic surface: 381.061	Hydrophilic surface: 132.28

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.