MMsINC Database Search


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MMsINC code: MMs00260627

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)NCCO)cccc2

InChI:

InChI=1/C14H16N2O4/c1-2-16-10-6-4-3-5-9(10)12(18)11(14(16)20)13(19)15-7-8-17/h3-6,17-18H,2,7-8H2,1H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1181 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.09011	SlogP: 0.4307	Reactive groups: 0

Topological Properties
Globularity: 0.0766053	Sterimol/B1: 2.3359	Sterimol/B2: 3.2356	Sterimol/B3: 4.32822
Sterimol/B4: 7.9986	Sterimol/L: 14.3096

Surface and Volume Properties
Accessible surface: 493.274	Positive charged surface: 324.639	Negative charged surface: 168.635	Volume: 255.875
Hydrophobic surface: 322.203	Hydrophilic surface: 171.071

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.