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MMsINC code: MMs00971523

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCCN(C)C)cccc2)C

InChI:

InChI=1/C18H22N4O2/c1-20(2)10-9-19-17(23)15-11-13-16(21(15)3)12-7-5-6-8-14(12)22(4)18(13)24/h5-8,11H,9-10H2,1-4H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.447 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -2.53273	SlogP: 1.9327	Reactive groups: 0

Topological Properties
Globularity: 0.0198301	Sterimol/B1: 3.13933	Sterimol/B2: 3.31485	Sterimol/B3: 3.41151
Sterimol/B4: 7.06285	Sterimol/L: 17.4544

Surface and Volume Properties
Accessible surface: 583.762	Positive charged surface: 426.688	Negative charged surface: 157.074	Volume: 321.25
Hydrophobic surface: 486.113	Hydrophilic surface: 97.649

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: 1

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Ions/Tautomers related molecules

MMs00971524
CHEMDIV-ZINC04938670