MMsINC Database Search


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MMsINC code: MMs03411382

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C1N(c2cccnc2N(c2ncc(cc12)\C=C\c1ccncc1)CC)C

InChI:

InChI=1/C21H19N5O/c1-3-26-19-17(21(27)25(2)18-5-4-10-23-20(18)26)13-16(14-24-19)7-6-15-8-11-22-12-9-15/h4-14H,3H2,1-2H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.293 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -3.09069	SlogP: 3.79	Reactive groups: 0

Topological Properties
Globularity: 0.103197	Sterimol/B1: 2.1267	Sterimol/B2: 2.74825	Sterimol/B3: 6.67226
Sterimol/B4: 7.18699	Sterimol/L: 16.9341

Surface and Volume Properties
Accessible surface: 614.058	Positive charged surface: 432.283	Negative charged surface: 181.775	Volume: 347.125
Hydrophobic surface: 521.558	Hydrophilic surface: 92.5

Pharmacophoric Properties
Hydrogen bond donors: 0	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.