MMsINC Database Search


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MMsINC code: MMs02870740

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(=O)NCCC

InChI:

InChI=1/C21H22N2O3/c1-4-11-22-21(24)16-13-18(23-17-8-6-5-7-15(16)17)14-9-10-19(25-2)20(12-14)26-3/h5-10,12-13H,4,11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.05 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.14447	SlogP: 4.0588	Reactive groups: 0

Topological Properties
Globularity: 0.0113881	Sterimol/B1: 2.50582	Sterimol/B2: 2.50965	Sterimol/B3: 3.06069
Sterimol/B4: 11.0121	Sterimol/L: 16.399

Surface and Volume Properties
Accessible surface: 637.762	Positive charged surface: 443.882	Negative charged surface: 182.27	Volume: 347.5
Hydrophobic surface: 545.922	Hydrophilic surface: 91.84

Pharmacophoric Properties
Hydrogen bond donors: 1	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.