MMsINC Database Search


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MMsINC code: MMs03034057

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(C)c1cc(OC)ccc1C(N)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C22H23NO3/c1-24-19-12-13-20(21(14-19)25-2)22(23)17-8-10-18(11-9-17)26-15-16-6-4-3-5-7-16/h3-14,22H,15,23H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.64 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -4.73674	SlogP: 4.6928	Reactive groups: 0

Topological Properties
Globularity: 0.124718	Sterimol/B1: 2.1632	Sterimol/B2: 4.73691	Sterimol/B3: 4.79935
Sterimol/B4: 7.4916	Sterimol/L: 18.4972

Surface and Volume Properties
Accessible surface: 649.941	Positive charged surface: 441.604	Negative charged surface: 208.336	Volume: 352.25
Hydrophobic surface: 581.23	Hydrophilic surface: 68.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.