MMsINC Database Search


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MMsINC code: MMs01474447

Type: Neutral
Formula: C₂₃H₂₃N₃O₅

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)N(CC(=O)Nc2ccc(cc2)C)C)=O)c1C

InChI:

InChI=1/C23H23N3O5/c1-15-9-11-18(12-10-15)24-19(27)13-26(3)20(28)14-30-23(29)21-16(2)31-25-22(21)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.444 kcal/mol

Physical Properties
Molecular Weight: 421.453 g/mol	logS: -5.65846	SlogP: 3.21234	Reactive groups: 0

Topological Properties
Globularity: 0.054115	Sterimol/B1: 3.31618	Sterimol/B2: 4.03727	Sterimol/B3: 4.46568
Sterimol/B4: 8.46468	Sterimol/L: 18.2518

Surface and Volume Properties
Accessible surface: 744.103	Positive charged surface: 429.805	Negative charged surface: 314.298	Volume: 401.625
Hydrophobic surface: 613.014	Hydrophilic surface: 131.089

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.