MMsINC Database Search


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MMsINC code: MMs00629052

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(C)(C)C

InChI:

InChI=1/C22H24N2O2/c1-5-26-16-12-10-15(11-13-16)20-14-18(21(25)24-22(2,3)4)17-8-6-7-9-19(17)23-20/h6-14H,5H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.689 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.87395	SlogP: 4.8288	Reactive groups: 0

Topological Properties
Globularity: 0.0269877	Sterimol/B1: 3.612	Sterimol/B2: 3.61686	Sterimol/B3: 4.71119
Sterimol/B4: 8.96387	Sterimol/L: 16.5155

Surface and Volume Properties
Accessible surface: 647.618	Positive charged surface: 398.663	Negative charged surface: 237.576	Volume: 356
Hydrophobic surface: 530.187	Hydrophilic surface: 117.431

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.