MMsINC Database Search


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MMsINC code: MMs03723302

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

o1cccc1CNC(=O)COc1c2c(ccc1)C(=O)N(CC2)Cc1cccnc1

InChI:

InChI=1/C22H21N3O4/c26-21(24-13-17-5-3-11-28-17)15-29-20-7-1-6-19-18(20)8-10-25(22(19)27)14-16-4-2-9-23-12-16/h1-7,9,11-12H,8,10,13-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.088 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -3.86107	SlogP: 3.10107	Reactive groups: 0

Topological Properties
Globularity: 0.0394229	Sterimol/B1: 2.48751	Sterimol/B2: 3.9601	Sterimol/B3: 4.00823
Sterimol/B4: 7.6068	Sterimol/L: 21.2626

Surface and Volume Properties
Accessible surface: 681.091	Positive charged surface: 439.853	Negative charged surface: 241.238	Volume: 372.75
Hydrophobic surface: 559.776	Hydrophilic surface: 121.315

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.