MMsINC Database Search


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MMsINC code: MMs00688696

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3ccccc3)c(cc1)C)cccc2

InChI:

InChI=1/C22H18N2O3/c1-15-11-12-16(22-24-18-9-5-6-10-20(18)27-22)13-19(15)23-21(25)14-26-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.152 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.90783	SlogP: 4.82072	Reactive groups: 0

Topological Properties
Globularity: 0.00956653	Sterimol/B1: 2.28139	Sterimol/B2: 2.60278	Sterimol/B3: 2.75466
Sterimol/B4: 10.7979	Sterimol/L: 19.1606

Surface and Volume Properties
Accessible surface: 651.149	Positive charged surface: 375.046	Negative charged surface: 276.103	Volume: 345.125
Hydrophobic surface: 568.355	Hydrophilic surface: 82.794

Pharmacophoric Properties
Hydrogen bond donors: 1	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.