MMsINC Database Search


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MMsINC code: MMs02824805

Type: Neutral
Formula: C₂₃H₁₈N₄O

SMILES:

O=C1N(CCc2[nH]c3c(n2)cccc3)C(=Nc2c1cccc2)c1ccccc1

InChI:

InChI=1/C23H18N4O/c28-23-17-10-4-5-11-18(17)26-22(16-8-2-1-3-9-16)27(23)15-14-21-24-19-12-6-7-13-20(19)25-21/h1-13H,14-15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8191 kcal/mol

Physical Properties
Molecular Weight: 366.424 g/mol	logS: -5.93425	SlogP: 4.33967	Reactive groups: 0

Topological Properties
Globularity: 0.0594616	Sterimol/B1: 2.35805	Sterimol/B2: 3.37032	Sterimol/B3: 3.68947
Sterimol/B4: 9.21263	Sterimol/L: 18.1055

Surface and Volume Properties
Accessible surface: 631.763	Positive charged surface: 369.841	Negative charged surface: 261.921	Volume: 354.25
Hydrophobic surface: 552.325	Hydrophilic surface: 79.438

Pharmacophoric Properties
Hydrogen bond donors: 2	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.