MMsINC Database Search


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MMsINC code: MMs00721697

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1nc(nc2c1cc(cc2)C)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.749 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -7.89863	SlogP: 5.23062	Reactive groups: 0

Topological Properties
Globularity: 0.0300728	Sterimol/B1: 2.3787	Sterimol/B2: 3.13379	Sterimol/B3: 3.62604
Sterimol/B4: 11.0155	Sterimol/L: 17.8838

Surface and Volume Properties
Accessible surface: 628.823	Positive charged surface: 356.067	Negative charged surface: 260.572	Volume: 349.125
Hydrophobic surface: 548.147	Hydrophilic surface: 80.676

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.