MMsINC Database Search


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MMsINC code: MMs00333903

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(C)c1ccccc1Nc1nc2CC(CC(=O)c2cn1)c1ccccc1

InChI:

InChI=1/C21H19N3O2/c1-26-20-10-6-5-9-17(20)23-21-22-13-16-18(24-21)11-15(12-19(16)25)14-7-3-2-4-8-14/h2-10,13,15H,11-12H2,1H3,(H,22,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4741 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.78773	SlogP: 4.14147	Reactive groups: 0

Topological Properties
Globularity: 0.0366865	Sterimol/B1: 2.54181	Sterimol/B2: 3.01327	Sterimol/B3: 4.02926
Sterimol/B4: 8.07563	Sterimol/L: 18.2873

Surface and Volume Properties
Accessible surface: 608.239	Positive charged surface: 404.569	Negative charged surface: 203.67	Volume: 333
Hydrophobic surface: 518.415	Hydrophilic surface: 89.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.