MMsINC Database Search


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MMsINC code: MMs00619665

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O(C)c1ccccc1-c1c(C)c(nc(N)c1C#N)CC(CC)C

InChI:

InChI=1/C19H23N3O/c1-5-12(2)10-16-13(3)18(15(11-20)19(21)22-16)14-8-6-7-9-17(14)23-4/h6-9,12H,5,10H2,1-4H3,(H2,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0867 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -5.20786	SlogP: 4.10807	Reactive groups: 0

Topological Properties
Globularity: 0.166083	Sterimol/B1: 2.16421	Sterimol/B2: 4.35562	Sterimol/B3: 5.29335
Sterimol/B4: 7.76262	Sterimol/L: 14.3808

Surface and Volume Properties
Accessible surface: 580.416	Positive charged surface: 395.329	Negative charged surface: 184.8	Volume: 324
Hydrophobic surface: 410.752	Hydrophilic surface: 169.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.