MMsINC Database Search


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MMsINC code: MMs00797455

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(N1CCCCC1)c1ccc(NC(=O)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C23H22N2O2/c26-22(21-10-6-8-17-7-2-3-9-20(17)21)24-19-13-11-18(12-14-19)23(27)25-15-4-1-5-16-25/h2-3,6-14H,1,4-5,15-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.861 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.02704	SlogP: 4.7182	Reactive groups: 0

Topological Properties
Globularity: 0.0562288	Sterimol/B1: 2.78059	Sterimol/B2: 4.02655	Sterimol/B3: 4.66269
Sterimol/B4: 7.16487	Sterimol/L: 18.6285

Surface and Volume Properties
Accessible surface: 634.361	Positive charged surface: 385.896	Negative charged surface: 236.283	Volume: 352.625
Hydrophobic surface: 574.277	Hydrophilic surface: 60.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.