MMsINC Database Search


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MMsINC code: MMs00213601

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

OC=1c2c3N(CCCc3ccc2)C(=O)C=1C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C22H20N2O5/c1-2-29-22(28)14-8-10-15(11-9-14)23-20(26)17-19(25)16-7-3-5-13-6-4-12-24(18(13)16)21(17)27/h3,5,7-11,25H,2,4,6,12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3226 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -4.88388	SlogP: 3.06387	Reactive groups: 0

Topological Properties
Globularity: 0.0152691	Sterimol/B1: 2.45055	Sterimol/B2: 3.10671	Sterimol/B3: 3.68568
Sterimol/B4: 6.50748	Sterimol/L: 20.5253

Surface and Volume Properties
Accessible surface: 655.216	Positive charged surface: 418.451	Negative charged surface: 236.765	Volume: 359.375
Hydrophobic surface: 496.42	Hydrophilic surface: 158.796

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.