MMsINC Database Search


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MMsINC code: MMs01799635

Type: Neutral
Formula: C₂₂H₁₉N₅O₂

SMILES:

O(C)c1c(cccc1OC)-c1c2c(nc(N)c1C#N)n(nc2C)-c1ccccc1

InChI:

InChI=1/C22H19N5O2/c1-13-18-19(15-10-7-11-17(28-2)20(15)29-3)16(12-23)21(24)25-22(18)27(26-13)14-8-5-4-6-9-14/h4-11H,1-3H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.918 kcal/mol

Physical Properties
Molecular Weight: 385.427 g/mol	logS: -6.58799	SlogP: 3.867	Reactive groups: 0

Topological Properties
Globularity: 0.107446	Sterimol/B1: 2.3781	Sterimol/B2: 3.89594	Sterimol/B3: 5.4646
Sterimol/B4: 8.38211	Sterimol/L: 17.5133

Surface and Volume Properties
Accessible surface: 624.799	Positive charged surface: 401.76	Negative charged surface: 221.116	Volume: 365.875
Hydrophobic surface: 474.849	Hydrophilic surface: 149.95

Pharmacophoric Properties
Hydrogen bond donors: 1	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.