MMsINC Database Search


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MMsINC code: MMs02302020

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

O(CC)c1ccc(NC(Cc2ccccc2)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H25NO2/c1-3-26-22-15-11-20(12-16-22)24-23(17-18-7-5-4-6-8-18)19-9-13-21(25-2)14-10-19/h4-16,23-24H,3,17H2,1-2H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.901 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -5.20658	SlogP: 5.58527	Reactive groups: 0

Topological Properties
Globularity: 0.0844968	Sterimol/B1: 3.26718	Sterimol/B2: 3.3307	Sterimol/B3: 5.16413
Sterimol/B4: 6.63348	Sterimol/L: 19.0153

Surface and Volume Properties
Accessible surface: 614.915	Positive charged surface: 415.547	Negative charged surface: 199.367	Volume: 359.25
Hydrophobic surface: 566.659	Hydrophilic surface: 48.256

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

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.