MMsINC Database Search


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MMsINC code: MMs01208470

Type: Neutral
Formula: C₂₂H₂₅N₃O₄

SMILES:

O=C1N(c2ccc(cc2)C(C)C)C(=O)N(c2c1cccc2)CC(=O)NCCOC

InChI:

InChI=1/C22H25N3O4/c1-15(2)16-8-10-17(11-9-16)25-21(27)18-6-4-5-7-19(18)24(22(25)28)14-20(26)23-12-13-29-3/h4-11,15H,12-14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.966 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -5.36935	SlogP: 3.1594	Reactive groups: 0

Topological Properties
Globularity: 0.0470944	Sterimol/B1: 1.99716	Sterimol/B2: 3.34816	Sterimol/B3: 3.70621
Sterimol/B4: 10.5282	Sterimol/L: 19.7284

Surface and Volume Properties
Accessible surface: 704.285	Positive charged surface: 485.917	Negative charged surface: 218.368	Volume: 383.75
Hydrophobic surface: 557.876	Hydrophilic surface: 146.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.