MMsINC Database Search


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MMsINC code: MMs00261208

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O1CCN(CC1)CC(C(=O)c1ccc(OCCC)cc1)c1ccccc1

InChI:

InChI=1/C22H27NO3/c1-2-14-26-20-10-8-19(9-11-20)22(24)21(18-6-4-3-5-7-18)17-23-12-15-25-16-13-23/h3-11,21H,2,12-17H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.167 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -4.16245	SlogP: 3.7741	Reactive groups: 0

Topological Properties
Globularity: 0.141088	Sterimol/B1: 3.86206	Sterimol/B2: 3.87126	Sterimol/B3: 6.23233
Sterimol/B4: 7.16224	Sterimol/L: 18.5005

Surface and Volume Properties
Accessible surface: 654.678	Positive charged surface: 459.659	Negative charged surface: 195.019	Volume: 365.625
Hydrophobic surface: 589.68	Hydrophilic surface: 64.998

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00261209
ASINEX-ZINC02053361