MMsINC Database Search


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MMsINC code: MMs01682148

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(c1ccc(cc1)C(=O)NCC(=O)NCc1ncccc1)c1ccccc1

InChI:

InChI=1/C21H19N3O3/c25-20(23-14-17-6-4-5-13-22-17)15-24-21(26)16-9-11-19(12-10-16)27-18-7-2-1-3-8-18/h1-13H,14-15H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8172 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.14897	SlogP: 3.1865	Reactive groups: 0

Topological Properties
Globularity: 0.0325542	Sterimol/B1: 2.26639	Sterimol/B2: 2.93762	Sterimol/B3: 4.14214
Sterimol/B4: 6.08824	Sterimol/L: 22.6204

Surface and Volume Properties
Accessible surface: 668.15	Positive charged surface: 406.514	Negative charged surface: 261.635	Volume: 348.75
Hydrophobic surface: 553.392	Hydrophilic surface: 114.758

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.