MMsINC Database Search


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MMsINC code: MMs00799217

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)C(Nc1ncccc1)c1c2c(nccc2)ccc1O

InChI:

InChI=1/C22H19N3O2/c1-27-16-9-7-15(8-10-16)22(25-20-6-2-3-13-24-20)21-17-5-4-14-23-18(17)11-12-19(21)26/h2-14,22,26H,1H3,(H,24,25)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.176 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -4.04723	SlogP: 4.641	Reactive groups: 0

Topological Properties
Globularity: 0.233885	Sterimol/B1: 3.99255	Sterimol/B2: 5.52218	Sterimol/B3: 5.97238
Sterimol/B4: 7.01647	Sterimol/L: 15.3838

Surface and Volume Properties
Accessible surface: 595.179	Positive charged surface: 389.854	Negative charged surface: 203.455	Volume: 344.375
Hydrophobic surface: 510.887	Hydrophilic surface: 84.292

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.