MMsINC Database Search


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MMsINC code: MMs02006810

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC)c1ccccc1C(=O)NCCc1cc2c(nc1O)cc(OC)cc2

InChI:

InChI=1/C21H22N2O4/c1-3-27-19-7-5-4-6-17(19)21(25)22-11-10-15-12-14-8-9-16(26-2)13-18(14)23-20(15)24/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5976 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.3262	SlogP: 3.32017	Reactive groups: 0

Topological Properties
Globularity: 0.0445083	Sterimol/B1: 2.10564	Sterimol/B2: 3.87955	Sterimol/B3: 4.61184
Sterimol/B4: 8.91426	Sterimol/L: 20.3734

Surface and Volume Properties
Accessible surface: 665.818	Positive charged surface: 439.232	Negative charged surface: 220.344	Volume: 353.375
Hydrophobic surface: 521.383	Hydrophilic surface: 144.435

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.