MMsINC Database Search


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MMsINC code: MMs00666370

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)CCc3ccccc3)ccc1)cc(cc2)C

InChI:

InChI=1/C23H20N2O2/c1-16-10-12-21-20(14-16)25-23(27-21)18-8-5-9-19(15-18)24-22(26)13-11-17-6-3-2-4-7-17/h2-10,12,14-15H,11,13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7853 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -7.08785	SlogP: 5.37449	Reactive groups: 0

Topological Properties
Globularity: 0.0203026	Sterimol/B1: 3.12566	Sterimol/B2: 3.27457	Sterimol/B3: 3.56754
Sterimol/B4: 8.91189	Sterimol/L: 20.4705

Surface and Volume Properties
Accessible surface: 669.089	Positive charged surface: 398.411	Negative charged surface: 270.678	Volume: 353.75
Hydrophobic surface: 587.995	Hydrophilic surface: 81.094

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.