MMsINC Database Search


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MMsINC code: MMs02118322

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(\N=C\c1n(ccc1)-c1nccc(N(C)C)c1C#N)Cc1ccccc1

InChI:

InChI=1/C20H19N5O/c1-24(2)19-10-11-22-20(18(19)13-21)25-12-6-9-17(25)14-23-26-15-16-7-4-3-5-8-16/h3-12,14H,15H2,1-2H3/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.499 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -3.03191	SlogP: 3.62708	Reactive groups: 0

Topological Properties
Globularity: 0.0617493	Sterimol/B1: 2.25487	Sterimol/B2: 2.63791	Sterimol/B3: 5.341
Sterimol/B4: 9.25595	Sterimol/L: 17.9342

Surface and Volume Properties
Accessible surface: 651.119	Positive charged surface: 430.311	Negative charged surface: 220.808	Volume: 344.375
Hydrophobic surface: 531.597	Hydrophilic surface: 119.522

Pharmacophoric Properties
Hydrogen bond donors: 0	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.