MMsINC Database Search


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MMsINC code: MMs01196146

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

o1c2cc(n(c2cc1)Cc1cc(ccc1)C)C(=O)NCCc1ccccc1

InChI:

InChI=1/C23H22N2O2/c1-17-6-5-9-19(14-17)16-25-20-11-13-27-22(20)15-21(25)23(26)24-12-10-18-7-3-2-4-8-18/h2-9,11,13-15H,10,12,16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.812 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.50648	SlogP: 4.82989	Reactive groups: 0

Topological Properties
Globularity: 0.0628649	Sterimol/B1: 2.14798	Sterimol/B2: 3.51299	Sterimol/B3: 3.65821
Sterimol/B4: 8.91912	Sterimol/L: 17.7026

Surface and Volume Properties
Accessible surface: 614.278	Positive charged surface: 339.481	Negative charged surface: 274.797	Volume: 359.5
Hydrophobic surface: 548.674	Hydrophilic surface: 65.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.