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MMsINC code: MMs00915630

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)Nc1cc2c(nc1)cccc2)C

InChI:

InChI=1/C21H17N3O3/c1-24-18-9-5-3-7-15(18)16(20(24)21(26)27)11-19(25)23-14-10-13-6-2-4-8-17(13)22-12-14/h2-10,12H,11H2,1H3,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4414 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -4.31111	SlogP: 3.96507	Reactive groups: 0

Topological Properties
Globularity: 0.146225	Sterimol/B1: 3.47231	Sterimol/B2: 3.61279	Sterimol/B3: 5.11367
Sterimol/B4: 7.70763	Sterimol/L: 15.9719

Surface and Volume Properties
Accessible surface: 608.96	Positive charged surface: 379.937	Negative charged surface: 220.316	Volume: 335.375
Hydrophobic surface: 475.068	Hydrophilic surface: 133.892

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00915631
CHEMDIV-ZINC03660262