MMsINC Database Search


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MMsINC code: MMs02155233

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)\C=N/c1ccc(-n2nc(C)c(C(OCC)=O)c2C)cc1

InChI:

InChI=1/C22H23N3O3/c1-5-28-22(26)21-15(2)24-25(16(21)3)19-10-8-18(9-11-19)23-14-17-6-12-20(27-4)13-7-17/h6-14H,5H2,1-4H3/b23-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.323 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.84963	SlogP: 4.42504	Reactive groups: 0

Topological Properties
Globularity: 0.0525242	Sterimol/B1: 2.74642	Sterimol/B2: 4.43154	Sterimol/B3: 4.72053
Sterimol/B4: 6.50158	Sterimol/L: 18.8598

Surface and Volume Properties
Accessible surface: 674.211	Positive charged surface: 447.513	Negative charged surface: 226.699	Volume: 372
Hydrophobic surface: 558.526	Hydrophilic surface: 115.685

Pharmacophoric Properties
Hydrogen bond donors: 0	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.