MMsINC Database Search


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MMsINC code: MMs00428220

Type: Neutral
Formula: C₂₂H₁₉N₅O

SMILES:

O=C(NCc1ncccc1)c1nc(n(n1)-c1ccc(cc1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.648 kcal/mol

Physical Properties
Molecular Weight: 369.428 g/mol	logS: -5.50146	SlogP: 3.83412	Reactive groups: 0

Topological Properties
Globularity: 0.0371655	Sterimol/B1: 3.23221	Sterimol/B2: 3.40836	Sterimol/B3: 3.76393
Sterimol/B4: 8.24775	Sterimol/L: 18.8619

Surface and Volume Properties
Accessible surface: 668.515	Positive charged surface: 401.859	Negative charged surface: 266.656	Volume: 359.875
Hydrophobic surface: 566.392	Hydrophilic surface: 102.123

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.