MMsINC Database Search


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MMsINC code: MMs00873721

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3cccnc3)cc1)cc(cc2)C(C)C

InChI:

InChI=1/C22H19N3O2/c1-14(2)16-7-10-20-19(12-16)25-22(27-20)15-5-8-18(9-6-15)24-21(26)17-4-3-11-23-13-17/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)=98.6649 kcal/mol

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

Topological Properties
Globularity: 0.0150116	Sterimol/B1: 2.40987	Sterimol/B2: 4.19044	Sterimol/B3: 4.19931
Sterimol/B4: 4.71984	Sterimol/L: 22.2882

Surface and Volume Properties
Accessible surface: 647.768	Positive charged surface: 417.092	Negative charged surface: 230.676	Volume: 348.25
Hydrophobic surface: 515.727	Hydrophilic surface: 132.041

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.