MMsINC Database Search


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MMsINC code: MMs00267598

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

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

InChI:

InChI=1/C15H18N2O4/c1-2-17-11-7-4-3-6-10(11)13(19)12(15(17)21)14(20)16-8-5-9-18/h3-4,6-7,18-19H,2,5,8-9H2,1H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5325 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.29188	SlogP: 0.8208	Reactive groups: 0

Topological Properties
Globularity: 0.0466991	Sterimol/B1: 2.31733	Sterimol/B2: 3.25893	Sterimol/B3: 3.59019
Sterimol/B4: 8.02689	Sterimol/L: 16.3391

Surface and Volume Properties
Accessible surface: 533.723	Positive charged surface: 356.374	Negative charged surface: 177.349	Volume: 273.75
Hydrophobic surface: 356.556	Hydrophilic surface: 177.167

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.