MMsINC Database Search


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MMsINC code: MMs00308752

Type: Neutral
Formula: C₁₉H₂₉N₃O

SMILES:

O=C1Nc2c(C=C1CNCCCN(CC)CC)ccc(C)c2C

InChI:

InChI=1/C19H29N3O/c1-5-22(6-2)11-7-10-20-13-17-12-16-9-8-14(3)15(4)18(16)21-19(17)23/h8-9,12,20H,5-7,10-11,13H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1193 kcal/mol

Physical Properties
Molecular Weight: 315.461 g/mol	logS: -3.38019	SlogP: 2.96044	Reactive groups: 0

Topological Properties
Globularity: 0.0556931	Sterimol/B1: 2.63808	Sterimol/B2: 3.49318	Sterimol/B3: 4.45526
Sterimol/B4: 6.54323	Sterimol/L: 19.208

Surface and Volume Properties
Accessible surface: 634.797	Positive charged surface: 453.189	Negative charged surface: 181.607	Volume: 341.875
Hydrophobic surface: 513.645	Hydrophilic surface: 121.152

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

MMs00308753
ASINEX-ZINC04132822