MMsINC Database Search


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MMsINC code: MMs01606217

Type: Neutral
Formula: C₂₂H₁₉N₅O₂

SMILES:

O=C(Nc1cc2nc(n(c2cc1)-c1ccccc1)C)c1ccc(NC(=O)N)cc1

InChI:

InChI=1/C22H19N5O2/c1-14-24-19-13-17(11-12-20(19)27(14)18-5-3-2-4-6-18)25-21(28)15-7-9-16(10-8-15)26-22(23)29/h2-13H,1H3,(H,25,28)(H3,23,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.771 kcal/mol

Physical Properties
Molecular Weight: 385.427 g/mol	logS: -5.63403	SlogP: 4.07682	Reactive groups: 0

Topological Properties
Globularity: 0.0200719	Sterimol/B1: 2.24112	Sterimol/B2: 2.25131	Sterimol/B3: 4.28538
Sterimol/B4: 7.29857	Sterimol/L: 21.2733

Surface and Volume Properties
Accessible surface: 663.187	Positive charged surface: 389.896	Negative charged surface: 273.291	Volume: 363.875
Hydrophobic surface: 473.176	Hydrophilic surface: 190.011

Pharmacophoric Properties
Hydrogen bond donors: 3	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.