MMsINC Database Search


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MMsINC code: MMs00784544

Type: Neutral
Formula: C₂₂H₁₉N₅O

SMILES:

O(C)c1cc2nc([nH]c2cc1)/C(=C\c1cc(n(c1C)-c1ncccc1)C)/C#N

InChI:

InChI=1/C22H19N5O/c1-14-10-16(15(2)27(14)21-6-4-5-9-24-21)11-17(13-23)22-25-19-8-7-18(28-3)12-20(19)26-22/h4-12H,1-3H3,(H,25,26)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.789 kcal/mol

Physical Properties
Molecular Weight: 369.428 g/mol	logS: -4.16201	SlogP: 4.43822	Reactive groups: 0

Topological Properties
Globularity: 0.0630347	Sterimol/B1: 2.47129	Sterimol/B2: 4.42262	Sterimol/B3: 5.25616
Sterimol/B4: 9.339	Sterimol/L: 15.6558

Surface and Volume Properties
Accessible surface: 623.672	Positive charged surface: 394.949	Negative charged surface: 228.723	Volume: 359.625
Hydrophobic surface: 500.074	Hydrophilic surface: 123.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.