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MMsINC code: MMs00696485

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CCCC)c1ccc(Nc2cc(nc3c2cc(cc3)C(OC)=O)C)cc1

InChI:

InChI=1/C22H24N2O3/c1-4-5-12-27-18-9-7-17(8-10-18)24-21-13-15(2)23-20-11-6-16(14-19(20)21)22(25)26-3/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.669 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.38344	SlogP: 5.25232	Reactive groups: 0

Topological Properties
Globularity: 0.0245265	Sterimol/B1: 2.7361	Sterimol/B2: 4.16592	Sterimol/B3: 4.27265
Sterimol/B4: 6.66981	Sterimol/L: 21.9057

Surface and Volume Properties
Accessible surface: 693.546	Positive charged surface: 470.958	Negative charged surface: 216.636	Volume: 363.875
Hydrophobic surface: 594.839	Hydrophilic surface: 98.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.