MMsINC Database Search


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MMsINC code: MMs01019451

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1n(c-2c(c1)C(=O)Nc1c-2cccc1)C

InChI:

InChI=1/C21H19N3O3/c1-24-18(21(26)22-12-13-6-5-7-14(10-13)27-2)11-16-19(24)15-8-3-4-9-17(15)23-20(16)25/h3-11H,12H2,1-2H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9014 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.55911	SlogP: 3.822	Reactive groups: 0

Topological Properties
Globularity: 0.0527593	Sterimol/B1: 3.78491	Sterimol/B2: 4.35254	Sterimol/B3: 5.05448
Sterimol/B4: 5.92183	Sterimol/L: 17.3763

Surface and Volume Properties
Accessible surface: 611.68	Positive charged surface: 379.915	Negative charged surface: 231.765	Volume: 339.5
Hydrophobic surface: 470.418	Hydrophilic surface: 141.262

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.