MMsINC Database Search


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MMsINC code: MMs01686321

Type: Neutral
Formula: C₂₃H₁₈N₄O

SMILES:

O=C(Nc1cc(ccc1)\C=C\c1ncccc1)c1n(cnc1)-c1ccccc1

InChI:

InChI=1/C23H18N4O/c28-23(22-16-24-17-27(22)21-10-2-1-3-11-21)26-20-9-6-7-18(15-20)12-13-19-8-4-5-14-25-19/h1-17H,(H,26,28)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.426 kcal/mol

Physical Properties
Molecular Weight: 366.424 g/mol	logS: -4.97194	SlogP: 4.69	Reactive groups: 0

Topological Properties
Globularity: 0.0248839	Sterimol/B1: 2.46162	Sterimol/B2: 3.25311	Sterimol/B3: 3.76663
Sterimol/B4: 7.7195	Sterimol/L: 20.0866

Surface and Volume Properties
Accessible surface: 662.649	Positive charged surface: 404.633	Negative charged surface: 258.016	Volume: 361.125
Hydrophobic surface: 600.713	Hydrophilic surface: 61.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.