MMsINC Database Search


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MMsINC code: MMs00336380

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O(CC)c1ccc(N2C(=Nc3c(cccc3)C2=O)\C=C\c2ncccc2)cc1

InChI:

InChI=1/C23H19N3O2/c1-2-28-19-13-11-18(12-14-19)26-22(15-10-17-7-5-6-16-24-17)25-21-9-4-3-8-20(21)23(26)27/h3-16H,2H2,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.553 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.45541	SlogP: 4.8841	Reactive groups: 0

Topological Properties
Globularity: 0.0479576	Sterimol/B1: 3.11899	Sterimol/B2: 3.35818	Sterimol/B3: 4.32897
Sterimol/B4: 10.7086	Sterimol/L: 17.2514

Surface and Volume Properties
Accessible surface: 663.681	Positive charged surface: 409.341	Negative charged surface: 254.34	Volume: 359.875
Hydrophobic surface: 578.903	Hydrophilic surface: 84.778

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.