MMsINC Database Search


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MMsINC code: MMs00847031

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1)CNc1ccc(cc1)CC(O)=O

InChI:

InChI=1/C22H21NO3/c24-22(25)14-17-9-11-20(12-10-17)23-15-19-7-4-8-21(13-19)26-16-18-5-2-1-3-6-18/h1-13,23H,14-16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.475 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -4.79839	SlogP: 5.03757	Reactive groups: 0

Topological Properties
Globularity: 0.0446067	Sterimol/B1: 2.34983	Sterimol/B2: 3.4983	Sterimol/B3: 4.05893
Sterimol/B4: 8.55199	Sterimol/L: 20.038

Surface and Volume Properties
Accessible surface: 663.058	Positive charged surface: 395.211	Negative charged surface: 267.848	Volume: 347.75
Hydrophobic surface: 540.644	Hydrophilic surface: 122.414

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00847032
CHEMDIV-ZINC00258753