MMsINC Database Search


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MMsINC code: MMs01831469

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cccnc3)ccc1)cc(cc2)C(C)C

InChI:

InChI=1/C22H19N3O2/c1-14(2)15-8-9-20-19(12-15)25-22(27-20)16-5-3-7-18(11-16)24-21(26)17-6-4-10-23-13-17/h3-14H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9233 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.91676	SlogP: 5.2655	Reactive groups: 0

Topological Properties
Globularity: 0.0212211	Sterimol/B1: 2.4144	Sterimol/B2: 4.36822	Sterimol/B3: 4.80348
Sterimol/B4: 7.57252	Sterimol/L: 19.7738

Surface and Volume Properties
Accessible surface: 636.202	Positive charged surface: 411.015	Negative charged surface: 225.187	Volume: 347.125
Hydrophobic surface: 508.655	Hydrophilic surface: 127.547

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.