MMsINC Database Search


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MMsINC code: MMs01823897

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(\N=C\c2[nH]c(C)c(C(OC)=O)c2-c2ccccc2)cc1)CC

InChI:

InChI=1/C23H22N2O4/c1-4-29-22(26)17-10-12-18(13-11-17)24-14-19-21(16-8-6-5-7-9-16)20(15(2)25-19)23(27)28-3/h5-14,25H,4H2,1-3H3/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5933 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.7362	SlogP: 4.70402	Reactive groups: 0

Topological Properties
Globularity: 0.0437155	Sterimol/B1: 2.55154	Sterimol/B2: 4.61657	Sterimol/B3: 4.66815
Sterimol/B4: 7.48899	Sterimol/L: 20.6146

Surface and Volume Properties
Accessible surface: 692.875	Positive charged surface: 451.206	Negative charged surface: 241.669	Volume: 383.75
Hydrophobic surface: 552.233	Hydrophilic surface: 140.642

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.