MMsINC Database Search


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MMsINC code: MMs02654603

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-13-8-6-7-11-16(13)19-21-17(22-24-19)12-18(23)20-14(2)15-9-4-3-5-10-15/h3-11,14H,12H2,1-2H3,(H,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1447 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.96036	SlogP: 3.56039	Reactive groups: 0

Topological Properties
Globularity: 0.049554	Sterimol/B1: 2.00157	Sterimol/B2: 3.36745	Sterimol/B3: 4.09521
Sterimol/B4: 6.74671	Sterimol/L: 19.3009

Surface and Volume Properties
Accessible surface: 604.255	Positive charged surface: 349.14	Negative charged surface: 255.115	Volume: 316.125
Hydrophobic surface: 501.253	Hydrophilic surface: 103.002

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.