MMsINC Database Search


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MMsINC code: MMs03109443

Type: Neutral
Formula: C₂₂H₁₉N₅O

SMILES:

O(C)c1cc2c([nH]cc2CCNc2ncncc2-c2cc(ccc2)C#N)cc1

InChI:

InChI=1/C22H19N5O/c1-28-18-5-6-21-19(10-18)17(12-26-21)7-8-25-22-20(13-24-14-27-22)16-4-2-3-15(9-16)11-23/h2-6,9-10,12-14,26H,7-8H2,1H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4365 kcal/mol

Physical Properties
Molecular Weight: 369.428 g/mol	logS: -5.34242	SlogP: 4.15975	Reactive groups: 0

Topological Properties
Globularity: 0.1518	Sterimol/B1: 2.56773	Sterimol/B2: 4.99967	Sterimol/B3: 6.08993
Sterimol/B4: 8.32598	Sterimol/L: 16.9496

Surface and Volume Properties
Accessible surface: 667.43	Positive charged surface: 440.187	Negative charged surface: 217.949	Volume: 361.5
Hydrophobic surface: 460.37	Hydrophilic surface: 207.06

Pharmacophoric Properties
Hydrogen bond donors: 2	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.