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MMsINC code: MMs01672188

Type: Tautomer
Formula: C₂₄H₂₅N₃O₃

SMILES:

O(C)c1ccc(NC(=O)c2ccc(NC(=O)CN(Cc3ccccc3)C)cc2)cc1

InChI:

InChI=1/C24H25N3O3/c1-27(16-18-6-4-3-5-7-18)17-23(28)25-20-10-8-19(9-11-20)24(29)26-21-12-14-22(30-2)15-13-21/h3-15H,16-17H2,1-2H3,(H,25,28)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.72 kcal/mol

Physical Properties
Molecular Weight: 403.482 g/mol	logS: -5.27313	SlogP: 4.2844	Reactive groups: 0

Topological Properties
Globularity: 0.0219313	Sterimol/B1: 2.0445	Sterimol/B2: 5.21013	Sterimol/B3: 5.3439
Sterimol/B4: 5.74996	Sterimol/L: 23.0376

Surface and Volume Properties
Accessible surface: 728.448	Positive charged surface: 477.018	Negative charged surface: 251.43	Volume: 398.5
Hydrophobic surface: 636.731	Hydrophilic surface: 91.717

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01672187
ENAMINE-ZINC06552396