MMsINC Database Search


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MMsINC code: MMs00971604

Type: Neutral
Formula: C₂₃H₂₃N₃O₄

SMILES:

O(C)c1ccc(OC)cc1CNC(=O)c1n(c-2c(c1)C(=O)N(c1c-2cccc1)C)C

InChI:

InChI=1/C23H23N3O4/c1-25-19(22(27)24-13-14-11-15(29-3)9-10-20(14)30-4)12-17-21(25)16-7-5-6-8-18(16)26(2)23(17)28/h5-12H,13H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.674 kcal/mol

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -4.5035	SlogP: 3.8549	Reactive groups: 0

Topological Properties
Globularity: 0.0881957	Sterimol/B1: 3.77765	Sterimol/B2: 4.39049	Sterimol/B3: 5.36134
Sterimol/B4: 6.33952	Sterimol/L: 18.0338

Surface and Volume Properties
Accessible surface: 674.236	Positive charged surface: 470.707	Negative charged surface: 203.529	Volume: 382.625
Hydrophobic surface: 564.887	Hydrophilic surface: 109.349

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.