MMsINC Database Search


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MMsINC code: MMs02862240

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O1CCN(CC1)CCC(OC(=O)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NO3/c23-21(17-18-7-3-1-4-8-18)25-20(19-9-5-2-6-10-19)11-12-22-13-15-24-16-14-22/h1-10,20H,11-17H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4974 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -3.98712	SlogP: 3.33137	Reactive groups: 1

Topological Properties
Globularity: 0.095282	Sterimol/B1: 3.22179	Sterimol/B2: 3.50421	Sterimol/B3: 4.13485
Sterimol/B4: 9.98051	Sterimol/L: 16.2852

Surface and Volume Properties
Accessible surface: 644.724	Positive charged surface: 449.48	Negative charged surface: 195.245	Volume: 346.875
Hydrophobic surface: 612.451	Hydrophilic surface: 32.273

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02862241
PUBCHEM-ZINC02037874