MMsINC Database Search


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MMsINC code: MMs03295748

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

Oc1n(c2c(cccc2)c1N=NC(=O)c1cc(ccc1)C)Cc1ccccc1

InChI:

InChI=1/C23H19N3O2/c1-16-8-7-11-18(14-16)22(27)25-24-21-19-12-5-6-13-20(19)26(23(21)28)15-17-9-3-2-4-10-17/h2-14,28H,15H2,1H3/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.029 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.98407	SlogP: 5.89412	Reactive groups: 0

Topological Properties
Globularity: 0.0484929	Sterimol/B1: 3.21223	Sterimol/B2: 4.33795	Sterimol/B3: 6.11777
Sterimol/B4: 6.37941	Sterimol/L: 17.6333

Surface and Volume Properties
Accessible surface: 647.575	Positive charged surface: 349.969	Negative charged surface: 291.801	Volume: 363.625
Hydrophobic surface: 569.85	Hydrophilic surface: 77.725

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.