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MMsINC code: MMs02899186

Type: Ionized
Formula: C₁₉H₁₈N₃O₂-

SMILES:

O=C([O-])c1cc2ncnc(Nc3ccc(cc3)CCCC)c2cc1

InChI:

InChI=1/C19H19N3O2/c1-2-3-4-13-5-8-15(9-6-13)22-18-16-10-7-14(19(23)24)11-17(16)20-12-21-18/h5-12H,2-4H2,1H3,(H,23,24)(H,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5508 kcal/mol

Physical Properties
Molecular Weight: 320.372 g/mol	logS: -6.31543	SlogP: 3.07947	Reactive groups: 0

Topological Properties
Globularity: 0.051293	Sterimol/B1: 2.48884	Sterimol/B2: 3.42395	Sterimol/B3: 5.47745
Sterimol/B4: 6.57116	Sterimol/L: 19.7262

Surface and Volume Properties
Accessible surface: 595.677	Positive charged surface: 357.71	Negative charged surface: 232.758	Volume: 314.125
Hydrophobic surface: 408.836	Hydrophilic surface: 186.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02899185
PUBCHEM-ZINC02548339