MMsINC Database Search


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MMsINC code: MMs01164564

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)NCCC)-c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C22H25N3O2/c1-5-12-23-22(26)21-14-20(17-7-6-15(2)16(3)13-17)24-25(21)18-8-10-19(27-4)11-9-18/h6-11,13-14H,5,12H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9143 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.76022	SlogP: 4.30454	Reactive groups: 0

Topological Properties
Globularity: 0.0262876	Sterimol/B1: 2.57006	Sterimol/B2: 2.88665	Sterimol/B3: 3.27385
Sterimol/B4: 13.4527	Sterimol/L: 15.9806

Surface and Volume Properties
Accessible surface: 688.426	Positive charged surface: 450.424	Negative charged surface: 238.002	Volume: 369.875
Hydrophobic surface: 604.676	Hydrophilic surface: 83.75

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.