MMsINC Database Search


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MMsINC code: MMs01977845

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O(C)c1cc2nc(O)c(cc2cc1)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C20H16N2O4/c1-26-14-7-6-12-10-13(18(23)21-17(12)11-14)8-9-22-19(24)15-4-2-3-5-16(15)20(22)25/h2-7,10-11H,8-9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0012 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -4.35233	SlogP: 2.78767	Reactive groups: 0

Topological Properties
Globularity: 0.0118804	Sterimol/B1: 2.54431	Sterimol/B2: 3.06595	Sterimol/B3: 3.6966
Sterimol/B4: 5.26266	Sterimol/L: 20.3195

Surface and Volume Properties
Accessible surface: 597.61	Positive charged surface: 355.654	Negative charged surface: 235.992	Volume: 320
Hydrophobic surface: 445.772	Hydrophilic surface: 151.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.