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MMsINC code: MMs03372374

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

OC(=O)c1cc2ncnc(Nc3ccc(N4CCCC4)cc3)c2cc1

InChI:

InChI=1/C19H18N4O2/c24-19(25)13-3-8-16-17(11-13)20-12-21-18(16)22-14-4-6-15(7-5-14)23-9-1-2-10-23/h3-8,11-12H,1-2,9-10H2,(H,24,25)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.024 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.51519	SlogP: 3.6718	Reactive groups: 0

Topological Properties
Globularity: 0.0257306	Sterimol/B1: 3.26387	Sterimol/B2: 3.44027	Sterimol/B3: 4.24857
Sterimol/B4: 4.60908	Sterimol/L: 18.9596

Surface and Volume Properties
Accessible surface: 584.155	Positive charged surface: 385.488	Negative charged surface: 193.26	Volume: 315
Hydrophobic surface: 395.693	Hydrophilic surface: 188.462

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

MMs03372375
PUBCHEM-ZINC05757154