MMsINC Database Search


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MMsINC code: MMs01412540

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(C(=O)c1cc2c(cc1)cccc2)CC(=O)N(CC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C23H22N2O4/c1-16-7-11-20(12-8-16)24-21(26)14-25(2)22(27)15-29-23(28)19-10-9-17-5-3-4-6-18(17)13-19/h3-13H,14-15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.019 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -6.18142	SlogP: 3.40212	Reactive groups: 0

Topological Properties
Globularity: 0.0372916	Sterimol/B1: 2.23475	Sterimol/B2: 2.39119	Sterimol/B3: 4.63771
Sterimol/B4: 9.34078	Sterimol/L: 21.3431

Surface and Volume Properties
Accessible surface: 704.463	Positive charged surface: 425.023	Negative charged surface: 269.246	Volume: 379.625
Hydrophobic surface: 592.815	Hydrophilic surface: 111.648

Pharmacophoric Properties
Hydrogen bond donors: 1	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.