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MMsINC code: MMs01730601

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

OC(=O)c1ccc(Nc2nc(nc3c2cccc3)C(CC)CC)cc1

InChI:

InChI=1/C20H21N3O2/c1-3-13(4-2)18-22-17-8-6-5-7-16(17)19(23-18)21-15-11-9-14(10-12-15)20(24)25/h5-13H,3-4H2,1-2H3,(H,24,25)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.767 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.46167	SlogP: 4.9752	Reactive groups: 0

Topological Properties
Globularity: 0.132233	Sterimol/B1: 1.969	Sterimol/B2: 2.40015	Sterimol/B3: 6.08806
Sterimol/B4: 10.8241	Sterimol/L: 15.085

Surface and Volume Properties
Accessible surface: 606.517	Positive charged surface: 367.438	Negative charged surface: 233.376	Volume: 331.375
Hydrophobic surface: 440.449	Hydrophilic surface: 166.068

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

MMs01730602
IBS-ZINC00136888