MMsINC Database Search


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MMsINC code: MMs00904603

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(CCNC(=O)c1cc(nc2c1cccc2)Nc1ccccc1)C

InChI:

InChI=1/C19H19N3O2/c1-24-12-11-20-19(23)16-13-18(21-14-7-3-2-4-8-14)22-17-10-6-5-9-15(16)17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0186 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.19377	SlogP: 3.3546	Reactive groups: 0

Topological Properties
Globularity: 0.0257981	Sterimol/B1: 2.40249	Sterimol/B2: 2.71064	Sterimol/B3: 3.47313
Sterimol/B4: 9.86909	Sterimol/L: 16.5859

Surface and Volume Properties
Accessible surface: 602.302	Positive charged surface: 402.484	Negative charged surface: 194.815	Volume: 315.125
Hydrophobic surface: 526.959	Hydrophilic surface: 75.343

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.