MMsINC Database Search


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MMsINC code: MMs00893432

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C(C)c1cc(n(CC(=O)Nc2ncc(cc2)C)c1C)-c1ccccc1

InChI:

InChI=1/C21H21N3O2/c1-14-9-10-20(22-12-14)23-21(26)13-24-15(2)18(16(3)25)11-19(24)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9504 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -3.95297	SlogP: 4.27464	Reactive groups: 0

Topological Properties
Globularity: 0.123141	Sterimol/B1: 2.528	Sterimol/B2: 4.58185	Sterimol/B3: 5.76123
Sterimol/B4: 8.02615	Sterimol/L: 16.6338

Surface and Volume Properties
Accessible surface: 625.198	Positive charged surface: 378.476	Negative charged surface: 246.723	Volume: 345.625
Hydrophobic surface: 540.96	Hydrophilic surface: 84.238

Pharmacophoric Properties
Hydrogen bond donors: 1	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.