MMsINC Database Search


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MMsINC code: MMs03323797

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C21H19N3O3/c1-27-19-10-6-17(7-11-19)21(26)24-18-8-4-16(5-9-18)20(25)23-14-15-3-2-12-22-13-15/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)=96.746 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.06114	SlogP: 3.5389	Reactive groups: 0

Topological Properties
Globularity: 0.0220528	Sterimol/B1: 3.13824	Sterimol/B2: 4.00518	Sterimol/B3: 4.48765
Sterimol/B4: 5.5257	Sterimol/L: 21.3162

Surface and Volume Properties
Accessible surface: 652.671	Positive charged surface: 420.099	Negative charged surface: 232.572	Volume: 348.5
Hydrophobic surface: 543.672	Hydrophilic surface: 108.999

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.