MMsINC Database Search


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MMsINC code: MMs01718192

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O=C1n2nc(nc2-c2c(N1CC(=O)Nc1cc(C)c(cc1)C)cccc2)C

InChI:

InChI=1/C20H19N5O2/c1-12-8-9-15(10-13(12)2)22-18(26)11-24-17-7-5-4-6-16(17)19-21-14(3)23-25(19)20(24)27/h4-10H,11H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.777 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -5.80051	SlogP: 3.29716	Reactive groups: 0

Topological Properties
Globularity: 0.0740609	Sterimol/B1: 2.34013	Sterimol/B2: 3.73903	Sterimol/B3: 5.66065
Sterimol/B4: 7.68119	Sterimol/L: 17.4506

Surface and Volume Properties
Accessible surface: 625.728	Positive charged surface: 367.167	Negative charged surface: 258.561	Volume: 340.625
Hydrophobic surface: 505.456	Hydrophilic surface: 120.272

Pharmacophoric Properties
Hydrogen bond donors: 1	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.