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MMsINC code: MMs01313095

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

OC(=O)c1c2c(nc(c1)-c1ccccc1)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C21H17N3O2/c1-13-8-10-16(11-9-13)24-20-19(14(2)23-24)17(21(25)26)12-18(22-20)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.648 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.51628	SlogP: 4.40254	Reactive groups: 0

Topological Properties
Globularity: 0.0234885	Sterimol/B1: 2.72112	Sterimol/B2: 2.80976	Sterimol/B3: 5.75758
Sterimol/B4: 8.18339	Sterimol/L: 14.7233

Surface and Volume Properties
Accessible surface: 591.254	Positive charged surface: 325.211	Negative charged surface: 254.954	Volume: 329.25
Hydrophobic surface: 490.606	Hydrophilic surface: 100.648

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

MMs01313096
ENAMINE-ZINC03220568