MMsINC Database Search


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MMsINC code: MMs00753848

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(Nc1ccc(cc1)CC)c1cc(NC(=O)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C23H22N2O2/c1-3-17-9-13-20(14-10-17)24-23(27)19-5-4-6-21(15-19)25-22(26)18-11-7-16(2)8-12-18/h4-15H,3H2,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.944 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.78792	SlogP: 5.06199	Reactive groups: 0

Topological Properties
Globularity: 0.0188031	Sterimol/B1: 2.45297	Sterimol/B2: 3.0735	Sterimol/B3: 4.02363
Sterimol/B4: 7.86176	Sterimol/L: 21.7317

Surface and Volume Properties
Accessible surface: 665.593	Positive charged surface: 385.098	Negative charged surface: 280.495	Volume: 361.125
Hydrophobic surface: 568.82	Hydrophilic surface: 96.773

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.