MMsINC Database Search


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MMsINC code: MMs01756765

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C\1N(NC(=O)/C/1=C/c1ccc(N(CCC(C)C)C)cc1)c1ccccc1

InChI:

InChI=1/C22H25N3O2/c1-16(2)13-14-24(3)18-11-9-17(10-12-18)15-20-21(26)23-25(22(20)27)19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3,(H,23,26)/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.867 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.68445	SlogP: 3.6303	Reactive groups: 0

Topological Properties
Globularity: 0.0790968	Sterimol/B1: 3.39374	Sterimol/B2: 4.10429	Sterimol/B3: 4.69127
Sterimol/B4: 8.10847	Sterimol/L: 17.2255

Surface and Volume Properties
Accessible surface: 656.508	Positive charged surface: 418.568	Negative charged surface: 237.94	Volume: 367.875
Hydrophobic surface: 520.856	Hydrophilic surface: 135.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.