MMsINC Database Search


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MMsINC code: MMs01426514

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(C)c1c(OC)cc(NC(c2ccccc2)c2ccccc2)cc1OC

InChI:

InChI=1/C22H23NO3/c1-24-19-14-18(15-20(25-2)22(19)26-3)23-21(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15,21,23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.682 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -4.86828	SlogP: 5.0094	Reactive groups: 0

Topological Properties
Globularity: 0.241222	Sterimol/B1: 2.06967	Sterimol/B2: 4.08296	Sterimol/B3: 6.22088
Sterimol/B4: 8.82839	Sterimol/L: 15.3761

Surface and Volume Properties
Accessible surface: 633.472	Positive charged surface: 449.658	Negative charged surface: 183.813	Volume: 356.875
Hydrophobic surface: 606.139	Hydrophilic surface: 27.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.