MMsINC Database Search


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MMsINC code: MMs00686389

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(Nc1ncccc1)c1cc(nc2c1cccc2)-c1ccc(cc1)CC

InChI:

InChI=1/C23H19N3O/c1-2-16-10-12-17(13-11-16)21-15-19(18-7-3-4-8-20(18)25-21)23(27)26-22-9-5-6-14-24-22/h3-15H,2H2,1H3,(H,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.835 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -6.38085	SlogP: 5.11147	Reactive groups: 0

Topological Properties
Globularity: 0.0117106	Sterimol/B1: 2.05062	Sterimol/B2: 3.45581	Sterimol/B3: 4.54633
Sterimol/B4: 9.68514	Sterimol/L: 17.714

Surface and Volume Properties
Accessible surface: 635.013	Positive charged surface: 372.945	Negative charged surface: 251.711	Volume: 351.625
Hydrophobic surface: 545.758	Hydrophilic surface: 89.255

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.