MMsINC Database Search


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MMsINC code: MMs02270036

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1nc2c(cccc2)c(c1)C(OCC)=O)CC

InChI:

InChI=1/C24H20N2O4/c1-3-29-23(27)17-13-21(25-19-11-7-5-9-15(17)19)22-14-18(24(28)30-4-2)16-10-6-8-12-20(16)26-22/h5-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.549 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -6.34382	SlogP: 4.8034	Reactive groups: 0

Topological Properties
Globularity: 0.00751991	Sterimol/B1: 2.42703	Sterimol/B2: 2.60073	Sterimol/B3: 4.51033
Sterimol/B4: 10.4567	Sterimol/L: 17.1343

Surface and Volume Properties
Accessible surface: 696.65	Positive charged surface: 433.118	Negative charged surface: 253.249	Volume: 381.75
Hydrophobic surface: 551.965	Hydrophilic surface: 144.685

Pharmacophoric Properties
Hydrogen bond donors: 0	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.