MMsINC Database Search


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MMsINC code: MMs02094504

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(CC)c1ccc(\N=C/2\c3c(N(C\2=O)c2ccccc2)cccc3)cc1

InChI:

InChI=1/C22H18N2O2/c1-2-26-18-14-12-16(13-15-18)23-21-19-10-6-7-11-20(19)24(22(21)25)17-8-4-3-5-9-17/h3-15H,2H2,1H3/b23-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.427 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.05481	SlogP: 4.8844	Reactive groups: 0

Topological Properties
Globularity: 0.0509767	Sterimol/B1: 3.19369	Sterimol/B2: 3.7081	Sterimol/B3: 5.41348
Sterimol/B4: 7.04079	Sterimol/L: 16.7215

Surface and Volume Properties
Accessible surface: 619.782	Positive charged surface: 373.276	Negative charged surface: 246.506	Volume: 336
Hydrophobic surface: 556.845	Hydrophilic surface: 62.937

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.