MMsINC Database Search


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MMsINC code: MMs01822396

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)Nc1ccccc1C(OCCC)=O)cccc2

InChI:

InChI=1/C23H22N2O5/c1-3-13-25-18-12-8-6-10-16(18)20(26)19(22(25)28)21(27)24-17-11-7-5-9-15(17)23(29)30-14-4-2/h3,5-12,26H,1,4,13-14H2,2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.611 kcal/mol

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -5.19624	SlogP: 3.6938	Reactive groups: 0

Topological Properties
Globularity: 0.158789	Sterimol/B1: 2.08167	Sterimol/B2: 4.52378	Sterimol/B3: 6.65731
Sterimol/B4: 10.5443	Sterimol/L: 16.7695

Surface and Volume Properties
Accessible surface: 693.701	Positive charged surface: 419.193	Negative charged surface: 274.507	Volume: 383.375
Hydrophobic surface: 507.825	Hydrophilic surface: 185.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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.