MMsINC Database Search


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MMsINC code: MMs01142016

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.223 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.88566	SlogP: 4.30294	Reactive groups: 0

Topological Properties
Globularity: 0.0417111	Sterimol/B1: 3.24146	Sterimol/B2: 3.55496	Sterimol/B3: 6.8759
Sterimol/B4: 7.58514	Sterimol/L: 16.2831

Surface and Volume Properties
Accessible surface: 675.212	Positive charged surface: 440.612	Negative charged surface: 234.6	Volume: 369.125
Hydrophobic surface: 585.036	Hydrophilic surface: 90.176

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.