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MMsINC code: MMs01088781

Type: Neutral
Formula: C₁₉H₂₆N₄O

SMILES:

O=C(Nc1cc(nc2c1cccc2)N(C)C)CNC1CCCCC1

InChI:

InChI=1/C19H26N4O/c1-23(2)18-12-17(15-10-6-7-11-16(15)21-18)22-19(24)13-20-14-8-4-3-5-9-14/h6-7,10-12,14,20H,3-5,8-9,13H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6981 kcal/mol

Physical Properties
Molecular Weight: 326.444 g/mol	logS: -3.65226	SlogP: 3.1616	Reactive groups: 0

Topological Properties
Globularity: 0.0243667	Sterimol/B1: 2.38864	Sterimol/B2: 2.91629	Sterimol/B3: 3.43719
Sterimol/B4: 9.8173	Sterimol/L: 17.3415

Surface and Volume Properties
Accessible surface: 617.299	Positive charged surface: 476.3	Negative charged surface: 135.75	Volume: 335.5
Hydrophobic surface: 547.686	Hydrophilic surface: 69.613

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01088782
CHEMSTAR-ZINC04018671