MMsINC Database Search


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MMsINC code: MMs01706766

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O(C(CC)C(=O)NC(C)c1cc2c(cc1)cccc2)c1ccccc1

InChI:

InChI=1/C22H23NO2/c1-3-21(25-20-11-5-4-6-12-20)22(24)23-16(2)18-14-13-17-9-7-8-10-19(17)15-18/h4-16,21H,3H2,1-2H3,(H,23,24)/t16-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.382 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -6.1098	SlogP: 4.9701	Reactive groups: 0

Topological Properties
Globularity: 0.109719	Sterimol/B1: 2.29983	Sterimol/B2: 3.67701	Sterimol/B3: 5.77896
Sterimol/B4: 5.98739	Sterimol/L: 17.8378

Surface and Volume Properties
Accessible surface: 621.353	Positive charged surface: 350.732	Negative charged surface: 259.649	Volume: 344.25
Hydrophobic surface: 546.043	Hydrophilic surface: 75.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.