MMsINC Database Search


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MMsINC code: MMs01456386

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(NC(C)c1ccccc1)c1ccccc1NC(=O)c1ccncc1

InChI:

InChI=1/C21H19N3O2/c1-15(16-7-3-2-4-8-16)23-21(26)18-9-5-6-10-19(18)24-20(25)17-11-13-22-14-12-17/h2-15H,1H3,(H,23,26)(H,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1287 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.33797	SlogP: 3.9204	Reactive groups: 0

Topological Properties
Globularity: 0.0686457	Sterimol/B1: 2.00841	Sterimol/B2: 3.92205	Sterimol/B3: 5.47031
Sterimol/B4: 7.99031	Sterimol/L: 17.2695

Surface and Volume Properties
Accessible surface: 617.417	Positive charged surface: 378.498	Negative charged surface: 238.919	Volume: 338.25
Hydrophobic surface: 529.915	Hydrophilic surface: 87.502

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.