MMsINC Database Search


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MMsINC code: MMs01640350

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7073 kcal/mol

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

Topological Properties
Globularity: 0.194922	Sterimol/B1: 2.43714	Sterimol/B2: 4.07338	Sterimol/B3: 6.40477
Sterimol/B4: 6.53682	Sterimol/L: 14.9593

Surface and Volume Properties
Accessible surface: 575.034	Positive charged surface: 349.297	Negative charged surface: 225.737	Volume: 333.125
Hydrophobic surface: 421.129	Hydrophilic surface: 153.905

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.