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MMsINC code: MMs01764042

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)c1ccccc1)cc(cc2)C

InChI:

InChI=1/C23H19N3O2/c1-16-9-10-21-18(12-16)13-19(22(27)25-21)15-26(20-7-3-2-4-8-20)23(28)17-6-5-11-24-14-17/h2-14H,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.567 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.0989	SlogP: 4.07252	Reactive groups: 0

Topological Properties
Globularity: 0.120761	Sterimol/B1: 4.18253	Sterimol/B2: 4.26369	Sterimol/B3: 4.94932
Sterimol/B4: 5.96277	Sterimol/L: 15.5385

Surface and Volume Properties
Accessible surface: 607.38	Positive charged surface: 386.851	Negative charged surface: 220.529	Volume: 356.75
Hydrophobic surface: 518.594	Hydrophilic surface: 88.786

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01764043
IBS-ZINC01249526