MMsINC Database Search


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MMsINC code: MMs00131631

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)NCc1cccnc1)c1ccccc1C

InChI:

InChI=1/C21H19N3O2/c1-15-5-2-3-7-19(15)21(26)24-18-10-8-17(9-11-18)20(25)23-14-16-6-4-12-22-13-16/h2-13H,14H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3263 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.48468	SlogP: 3.83872	Reactive groups: 0

Topological Properties
Globularity: 0.0231581	Sterimol/B1: 2.40256	Sterimol/B2: 3.00584	Sterimol/B3: 4.03843
Sterimol/B4: 7.90123	Sterimol/L: 19.3211

Surface and Volume Properties
Accessible surface: 625.725	Positive charged surface: 387.416	Negative charged surface: 238.309	Volume: 338.75
Hydrophobic surface: 535.81	Hydrophilic surface: 89.915

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.