MMsINC Database Search


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MMsINC code: MMs00698663

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O(c1ccccc1)c1nc(nc2c1cccc2)-c1ccc(OCCC)cc1

InChI:

InChI=1/C23H20N2O2/c1-2-16-26-18-14-12-17(13-15-18)22-24-21-11-7-6-10-20(21)23(25-22)27-19-8-4-3-5-9-19/h3-15H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.499 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -7.49341	SlogP: 5.8779	Reactive groups: 0

Topological Properties
Globularity: 0.00788771	Sterimol/B1: 2.39286	Sterimol/B2: 2.62985	Sterimol/B3: 6.55517
Sterimol/B4: 7.52082	Sterimol/L: 17.8675

Surface and Volume Properties
Accessible surface: 644.133	Positive charged surface: 371.511	Negative charged surface: 262.312	Volume: 352.625
Hydrophobic surface: 580.668	Hydrophilic surface: 63.465

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.