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MMsINC code: MMs00946333

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O1c2cc(Nc3n4c(nc3-c3ccccc3)C=C(C=C4)C)ccc2OC1

InChI:

InChI=1/C21H17N3O2/c1-14-9-10-24-19(11-14)23-20(15-5-3-2-4-6-15)21(24)22-16-7-8-17-18(12-16)26-13-25-17/h2-12,22H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.119 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.22798	SlogP: 4.91	Reactive groups: 0

Topological Properties
Globularity: 0.0746539	Sterimol/B1: 2.48291	Sterimol/B2: 3.62198	Sterimol/B3: 3.74655
Sterimol/B4: 11.1326	Sterimol/L: 15.2744

Surface and Volume Properties
Accessible surface: 592.452	Positive charged surface: 359.727	Negative charged surface: 232.725	Volume: 330.25
Hydrophobic surface: 509.252	Hydrophilic surface: 83.2

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: 0

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Ions/Tautomers related molecules: no related molecules available.