MMsINC Database Search


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MMsINC code: MMs01640349

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

o1nc(C)c(CN2C(=O)C(NC2=O)(C)c2ccc(cc2)C(C)C)c1C

InChI:

InChI=1/C19H23N3O3/c1-11(2)14-6-8-15(9-7-14)19(5)17(23)22(18(24)20-19)10-16-12(3)21-25-13(16)4/h6-9,11H,10H2,1-5H3,(H,20,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5697 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -4.67499	SlogP: 3.95994	Reactive groups: 0

Topological Properties
Globularity: 0.100854	Sterimol/B1: 2.46958	Sterimol/B2: 3.03574	Sterimol/B3: 5.53456
Sterimol/B4: 6.96108	Sterimol/L: 16.6968

Surface and Volume Properties
Accessible surface: 579.042	Positive charged surface: 352.066	Negative charged surface: 226.976	Volume: 331.625
Hydrophobic surface: 430.602	Hydrophilic surface: 148.44

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.