MMsINC Database Search


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MMsINC code: MMs01327075

Type: Neutral
Formula: C₂₄H₂₀N₂O₅

SMILES:

o1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)Nc1ccc(OCC)cc1)=O

InChI:

InChI=1/C24H20N2O5/c1-2-29-17-11-9-16(10-12-17)25-23(27)15-31-24(28)19-14-21(22-8-5-13-30-22)26-20-7-4-3-6-18(19)20/h3-14H,2,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.72 kcal/mol

Physical Properties
Molecular Weight: 416.433 g/mol	logS: -6.6918	SlogP: 4.689	Reactive groups: 0

Topological Properties
Globularity: 0.00949221	Sterimol/B1: 2.83182	Sterimol/B2: 3.04997	Sterimol/B3: 6.18916
Sterimol/B4: 7.02056	Sterimol/L: 21.8659

Surface and Volume Properties
Accessible surface: 729.553	Positive charged surface: 430.644	Negative charged surface: 293.489	Volume: 390.75
Hydrophobic surface: 593.773	Hydrophilic surface: 135.78

Pharmacophoric Properties
Hydrogen bond donors: 1	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.