MMsINC Database Search


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MMsINC code: MMs01455692

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1N(c2c(NC1=O)cc(cc2)C(OCc1ccccc1C)=O)CC

InChI:

InChI=1/C19H18N2O4/c1-3-21-16-9-8-13(10-15(16)20-17(22)18(21)23)19(24)25-11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2648 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.78267	SlogP: 2.92342	Reactive groups: 0

Topological Properties
Globularity: 0.0143615	Sterimol/B1: 2.04455	Sterimol/B2: 2.59778	Sterimol/B3: 3.43003
Sterimol/B4: 7.04885	Sterimol/L: 17.3983

Surface and Volume Properties
Accessible surface: 578.84	Positive charged surface: 325.463	Negative charged surface: 253.377	Volume: 315.875
Hydrophobic surface: 407.784	Hydrophilic surface: 171.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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.