MMsINC Database Search


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MMsINC code: MMs02111430

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(C(C)C)c1nc(nc(-c2ccc(OC)cc2)c1C#N)-c1ccccc1

InChI:

InChI=1/C21H19N3O2/c1-14(2)26-21-18(13-22)19(15-9-11-17(25-3)12-10-15)23-20(24-21)16-7-5-4-6-8-16/h4-12,14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1621 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -6.78595	SlogP: 4.47808	Reactive groups: 0

Topological Properties
Globularity: 0.0380066	Sterimol/B1: 2.04639	Sterimol/B2: 3.67087	Sterimol/B3: 4.60945
Sterimol/B4: 9.55861	Sterimol/L: 16.6104

Surface and Volume Properties
Accessible surface: 634.027	Positive charged surface: 384.918	Negative charged surface: 239.424	Volume: 344.5
Hydrophobic surface: 495.603	Hydrophilic surface: 138.424

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.