MMsINC Database Search


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MMsINC code: MMs01814493

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O(c1ccccc1)c1nc(nc2c1cccc2)-c1ccc(OC(C)C)cc1

InChI:

InChI=1/C23H20N2O2/c1-16(2)26-19-14-12-17(13-15-19)22-24-21-11-7-6-10-20(21)23(25-22)27-18-8-4-3-5-9-18/h3-16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0166 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -7.61885	SlogP: 5.8763	Reactive groups: 0

Topological Properties
Globularity: 0.0464819	Sterimol/B1: 2.89509	Sterimol/B2: 4.30339	Sterimol/B3: 6.68093
Sterimol/B4: 7.37302	Sterimol/L: 16.5368

Surface and Volume Properties
Accessible surface: 646.603	Positive charged surface: 378.96	Negative charged surface: 255.987	Volume: 354.75
Hydrophobic surface: 572.161	Hydrophilic surface: 74.442

Pharmacophoric Properties
Hydrogen bond donors: 0	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.