MMsINC Database Search


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MMsINC code: MMs00661349

Type: Neutral
Formula: C₂₃H₁₈N₄O

SMILES:

o1cccc1CNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H18N4O/c1-3-8-17(9-4-1)20-15-27(18-10-5-2-6-11-18)23-21(20)22(25-16-26-23)24-14-19-12-7-13-28-19/h1-13,15-16H,14H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5336 kcal/mol

Physical Properties
Molecular Weight: 366.424 g/mol	logS: -7.58614	SlogP: 5.559	Reactive groups: 0

Topological Properties
Globularity: 0.0549111	Sterimol/B1: 2.47316	Sterimol/B2: 3.10014	Sterimol/B3: 3.54645
Sterimol/B4: 9.22864	Sterimol/L: 17.8225

Surface and Volume Properties
Accessible surface: 625.898	Positive charged surface: 365.209	Negative charged surface: 256.068	Volume: 358.125
Hydrophobic surface: 540.939	Hydrophilic surface: 84.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.