MMsINC Database Search


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MMsINC code: MMs03730280

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

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

InChI:

InChI=1/C21H19N3O/c1-3-25-17-11-9-15(10-12-17)19-14(2)20(16-7-5-4-6-8-16)24-21(23)18(19)13-22/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)=96.8514 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -5.86943	SlogP: 4.5766	Reactive groups: 0

Topological Properties
Globularity: 0.0465613	Sterimol/B1: 3.12982	Sterimol/B2: 3.67803	Sterimol/B3: 3.86058
Sterimol/B4: 7.56499	Sterimol/L: 17.4077

Surface and Volume Properties
Accessible surface: 602.983	Positive charged surface: 367.282	Negative charged surface: 231.893	Volume: 332.5
Hydrophobic surface: 434.591	Hydrophilic surface: 168.392

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.