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MMsINC code: MMs00463536

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2(C)C)CC(C)C

InChI:

InChI=1/C20H25N3O2/c1-12(2)10-22-11-17(24)23-16(19(22)25)9-14-13-7-5-6-8-15(13)21-18(14)20(23,3)4/h5-8,12,16,21H,9-11H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.62 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -3.6523	SlogP: 2.96597	Reactive groups: 0

Topological Properties
Globularity: 0.0799986	Sterimol/B1: 2.33774	Sterimol/B2: 4.38168	Sterimol/B3: 5.40757
Sterimol/B4: 6.03809	Sterimol/L: 17.0681

Surface and Volume Properties
Accessible surface: 570.64	Positive charged surface: 378.528	Negative charged surface: 186.902	Volume: 333.125
Hydrophobic surface: 445.225	Hydrophilic surface: 125.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.