MMsINC Database Search


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MMsINC code: MMs00966694

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(C)c1c(OC)cc(NC2N(C(=O)c3c2cccc3)c2cccnc2)cc1OC

InChI:

InChI=1/C22H21N3O4/c1-27-18-11-14(12-19(28-2)20(18)29-3)24-21-16-8-4-5-9-17(16)22(26)25(21)15-7-6-10-23-13-15/h4-13,21,24H,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.844 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -3.73581	SlogP: 3.974	Reactive groups: 0

Topological Properties
Globularity: 0.257676	Sterimol/B1: 2.36077	Sterimol/B2: 2.67641	Sterimol/B3: 8.31107
Sterimol/B4: 9.65252	Sterimol/L: 15.8635

Surface and Volume Properties
Accessible surface: 635.206	Positive charged surface: 469.708	Negative charged surface: 165.498	Volume: 369.875
Hydrophobic surface: 554.811	Hydrophilic surface: 80.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.