MMsINC Database Search


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MMsINC code: MMs01690297

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1c(cccc1C)C)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H24N4O/c1-15-6-5-7-16(2)19(15)21-18(24)14-22-10-12-23(13-11-22)17-8-3-4-9-20-17/h3-9H,10-14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.896 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -2.72951	SlogP: 2.45914	Reactive groups: 0

Topological Properties
Globularity: 0.0512503	Sterimol/B1: 2.58058	Sterimol/B2: 2.64931	Sterimol/B3: 4.37346
Sterimol/B4: 6.6402	Sterimol/L: 17.8817

Surface and Volume Properties
Accessible surface: 590.216	Positive charged surface: 426.341	Negative charged surface: 163.876	Volume: 329.875
Hydrophobic surface: 538.005	Hydrophilic surface: 52.211

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

MMs01690298
ENAMINE-ZINC06648879