MMsINC Database Search


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MMsINC code: MMs00797878

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(N1CCCCC1)c1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.594 kcal/mol

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

Topological Properties
Globularity: 0.0472281	Sterimol/B1: 2.46578	Sterimol/B2: 3.68756	Sterimol/B3: 4.56915
Sterimol/B4: 8.924	Sterimol/L: 16.8208

Surface and Volume Properties
Accessible surface: 626.02	Positive charged surface: 383.481	Negative charged surface: 231.056	Volume: 351
Hydrophobic surface: 566.187	Hydrophilic surface: 59.833

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.