MMsINC Database Search


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MMsINC code: MMs02784081

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccccc3)c(cc1)C)cc(cc2)CC

InChI:

InChI=1/C23H20N2O2/c1-3-16-10-12-21-20(13-16)25-23(27-21)18-11-9-15(2)19(14-18)24-22(26)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.237 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -7.82015	SlogP: 5.61789	Reactive groups: 0

Topological Properties
Globularity: 0.0151165	Sterimol/B1: 2.06104	Sterimol/B2: 3.67229	Sterimol/B3: 5.24192
Sterimol/B4: 6.77065	Sterimol/L: 19.7682

Surface and Volume Properties
Accessible surface: 649.847	Positive charged surface: 378.857	Negative charged surface: 270.989	Volume: 354.125
Hydrophobic surface: 559.378	Hydrophilic surface: 90.469

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.