MMsINC Database Search


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MMsINC code: MMs01353156

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)N)cc1)CC(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C20H23N3O4/c1-2-3-4-14-5-9-16(10-6-14)22-18(24)13-27-19(25)15-7-11-17(12-8-15)23-20(21)26/h5-12H,2-4,13H2,1H3,(H,22,24)(H3,21,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1806 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -5.93192	SlogP: 3.31527	Reactive groups: 0

Topological Properties
Globularity: 0.0165536	Sterimol/B1: 2.33396	Sterimol/B2: 2.83696	Sterimol/B3: 4.5463
Sterimol/B4: 5.97029	Sterimol/L: 23.8644

Surface and Volume Properties
Accessible surface: 689.187	Positive charged surface: 452.323	Negative charged surface: 236.864	Volume: 356.375
Hydrophobic surface: 456.236	Hydrophilic surface: 232.951

Pharmacophoric Properties
Hydrogen bond donors: 3	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.