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MMsINC code: MMs00920621

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O1CCOc2c1cc(Nc1n3c(nc1-c1ncccc1)C=CC=C3C)cc2

InChI:

InChI=1/C21H18N4O2/c1-14-5-4-7-19-24-20(16-6-2-3-10-22-16)21(25(14)19)23-15-8-9-17-18(13-15)27-12-11-26-17/h2-10,13,23H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.188 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -4.2089	SlogP: 4.3475	Reactive groups: 0

Topological Properties
Globularity: 0.12984	Sterimol/B1: 2.59799	Sterimol/B2: 2.66784	Sterimol/B3: 5.25293
Sterimol/B4: 10.3806	Sterimol/L: 14.8164

Surface and Volume Properties
Accessible surface: 599.917	Positive charged surface: 399.136	Negative charged surface: 200.781	Volume: 340.75
Hydrophobic surface: 547.958	Hydrophilic surface: 51.959

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.