MMsINC Database Search


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MMsINC code: MMs00579590

Type: Neutral
Formula: C₂₃H₂₀N₂O₅

SMILES:

o1c2c(c3c1cccc3)cccc2C(=O)Nc1cc(OC)c(NC(OCC)=O)cc1

InChI:

InChI=1/C23H20N2O5/c1-3-29-23(27)25-18-12-11-14(13-20(18)28-2)24-22(26)17-9-6-8-16-15-7-4-5-10-19(15)30-21(16)17/h4-13H,3H2,1-2H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.076 kcal/mol

Physical Properties
Molecular Weight: 404.422 g/mol	logS: -7.30338	SlogP: 5.4153	Reactive groups: 0

Topological Properties
Globularity: 0.0119784	Sterimol/B1: 3.00288	Sterimol/B2: 3.14791	Sterimol/B3: 3.1541
Sterimol/B4: 9.0064	Sterimol/L: 20.6393

Surface and Volume Properties
Accessible surface: 701.296	Positive charged surface: 451.291	Negative charged surface: 238.645	Volume: 374.75
Hydrophobic surface: 571.23	Hydrophilic surface: 130.066

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.