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MMsINC code: MMs00484597

Type: Tautomer
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C(=O)Nc1ccccc1)c1cc2c(N(C3N(CCC23C)C)C)cc1

InChI:

InChI=1/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.683 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.71296	SlogP: 3.6666	Reactive groups: 0

Topological Properties
Globularity: 0.110368	Sterimol/B1: 2.22461	Sterimol/B2: 4.6138	Sterimol/B3: 5.26905
Sterimol/B4: 6.94784	Sterimol/L: 16.6819

Surface and Volume Properties
Accessible surface: 583.571	Positive charged surface: 417.11	Negative charged surface: 166.461	Volume: 331.75
Hydrophobic surface: 506.117	Hydrophilic surface: 77.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00484596
BACHEM-ZINC03780325