MMsINC Database Search


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MMsINC code: MMs02587109

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O(C)c1cc(ccc1)-c1cc(nc(N)c1C#N)-c1cc(ccc1C)C

InChI:

InChI=1/C21H19N3O/c1-13-7-8-14(2)17(9-13)20-11-18(19(12-22)21(23)24-20)15-5-4-6-16(10-15)25-3/h4-11H,1-3H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.717 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -6.32959	SlogP: 4.49492	Reactive groups: 0

Topological Properties
Globularity: 0.038489	Sterimol/B1: 1.969	Sterimol/B2: 3.16057	Sterimol/B3: 3.53771
Sterimol/B4: 9.63553	Sterimol/L: 16.5259

Surface and Volume Properties
Accessible surface: 596.936	Positive charged surface: 367.532	Negative charged surface: 219.968	Volume: 330.75
Hydrophobic surface: 461.6	Hydrophilic surface: 135.336

Pharmacophoric Properties
Hydrogen bond donors: 1	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.