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MMsINC code: MMs01606678

Type: Tautomer
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C(=O)c1nc2n(c1)C=CC(=C2)C)CC(=O)N1c2c(CC1C)cccc2

InChI:

InChI=1/C20H19N3O3/c1-13-7-8-22-11-16(21-18(22)9-13)20(25)26-12-19(24)23-14(2)10-15-5-3-4-6-17(15)23/h3-9,11,14H,10,12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.843 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -3.88229	SlogP: 2.90527	Reactive groups: 0

Topological Properties
Globularity: 0.0108023	Sterimol/B1: 2.69064	Sterimol/B2: 3.33236	Sterimol/B3: 3.73592
Sterimol/B4: 6.75727	Sterimol/L: 19.2964

Surface and Volume Properties
Accessible surface: 619.359	Positive charged surface: 361.022	Negative charged surface: 258.337	Volume: 333.25
Hydrophobic surface: 490.969	Hydrophilic surface: 128.39

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01606677
ENAMINE-ZINC05270971