MMsINC Database Search


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MMsINC code: MMs01456578

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)N(Cc2ccccc2)C(C)C)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C22H25N3O3/c1-16(2)24(14-17-10-6-4-7-11-17)19(26)15-25-20(27)22(3,23-21(25)28)18-12-8-5-9-13-18/h4-13,16H,14-15H2,1-3H3,(H,23,28)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5017 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.6185	SlogP: 3.4687	Reactive groups: 0

Topological Properties
Globularity: 0.120416	Sterimol/B1: 3.26405	Sterimol/B2: 4.02023	Sterimol/B3: 5.71817
Sterimol/B4: 7.17537	Sterimol/L: 16.5897

Surface and Volume Properties
Accessible surface: 635.697	Positive charged surface: 372.443	Negative charged surface: 263.254	Volume: 373.25
Hydrophobic surface: 482.988	Hydrophilic surface: 152.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.