MMsINC Database Search


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MMsINC code: MMs00268410

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

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

InChI:

InChI=1/C21H20N2O5/c1-3-12-28-21(27)13-8-4-6-10-15(13)22-19(25)17-18(24)14-9-5-7-11-16(14)23(2)20(17)26/h4-11,24H,3,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9169 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.70001	SlogP: 3.1376	Reactive groups: 0

Topological Properties
Globularity: 0.0949133	Sterimol/B1: 2.00869	Sterimol/B2: 3.84144	Sterimol/B3: 5.09554
Sterimol/B4: 10.6252	Sterimol/L: 16.9879

Surface and Volume Properties
Accessible surface: 649.533	Positive charged surface: 411.158	Negative charged surface: 238.375	Volume: 355
Hydrophobic surface: 510.737	Hydrophilic surface: 138.796

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.