MMsINC Database Search


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MMsINC code: MMs00616126

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(C)c1c(nc(nc1NC(=O)Cc1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C21H19N3O2/c1-14-19(15(2)25)21(23-18(26)13-16-9-5-3-6-10-16)24-20(22-14)17-11-7-4-8-12-17/h3-12H,13H2,1-2H3,(H,22,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6096 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.94178	SlogP: 3.83579	Reactive groups: 0

Topological Properties
Globularity: 0.064526	Sterimol/B1: 3.45161	Sterimol/B2: 4.02262	Sterimol/B3: 4.84731
Sterimol/B4: 9.40903	Sterimol/L: 15.2255

Surface and Volume Properties
Accessible surface: 628.417	Positive charged surface: 364.013	Negative charged surface: 258.844	Volume: 339.125
Hydrophobic surface: 551.178	Hydrophilic surface: 77.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.