MMsINC Database Search


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MMsINC code: MMs00376604

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)-c1c(CC)c(nc(N)c1C#N)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.041 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -6.05744	SlogP: 4.44045	Reactive groups: 0

Topological Properties
Globularity: 0.0913802	Sterimol/B1: 2.19452	Sterimol/B2: 2.56272	Sterimol/B3: 4.82351
Sterimol/B4: 8.16268	Sterimol/L: 16.2986

Surface and Volume Properties
Accessible surface: 586.262	Positive charged surface: 370	Negative charged surface: 213.162	Volume: 331.625
Hydrophobic surface: 417.033	Hydrophilic surface: 169.229

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.