MMsINC Database Search


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MMsINC code: MMs01981979

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(C)c1cc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)ccc1

InChI:

InChI=1/C23H19N3O/c1-15-7-5-9-18(13-15)22-25-21-12-4-3-11-20(21)23(26-22)24-19-10-6-8-17(14-19)16(2)27/h3-14H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.232 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -7.53785	SlogP: 5.55142	Reactive groups: 0

Topological Properties
Globularity: 0.0300509	Sterimol/B1: 2.90047	Sterimol/B2: 3.29279	Sterimol/B3: 3.72659
Sterimol/B4: 10.5745	Sterimol/L: 16.6248

Surface and Volume Properties
Accessible surface: 620.272	Positive charged surface: 339.404	Negative charged surface: 270.89	Volume: 351.25
Hydrophobic surface: 536.673	Hydrophilic surface: 83.599

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.