MMsINC Database Search


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MMsINC code: MMs02755514

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)Nc1nccc(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.477 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.90228	SlogP: 3.90322	Reactive groups: 0

Topological Properties
Globularity: 0.00902908	Sterimol/B1: 2.4607	Sterimol/B2: 2.88473	Sterimol/B3: 4.40138
Sterimol/B4: 6.83646	Sterimol/L: 20.5046

Surface and Volume Properties
Accessible surface: 643.912	Positive charged surface: 409.4	Negative charged surface: 234.512	Volume: 346.625
Hydrophobic surface: 543.496	Hydrophilic surface: 100.416

Pharmacophoric Properties
Hydrogen bond donors: 2	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.