MMsINC Database Search


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MMsINC code: MMs02862241

Type: Ionized
Formula: C₂₁H₂₆NO₃+

SMILES:

O1CC[NH+](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/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9793 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -3.96273	SlogP: 1.91427	Reactive groups: 1

Topological Properties
Globularity: 0.0949578	Sterimol/B1: 3.13793	Sterimol/B2: 3.58196	Sterimol/B3: 4.1401
Sterimol/B4: 10.8069	Sterimol/L: 16.1636

Surface and Volume Properties
Accessible surface: 656.817	Positive charged surface: 459.912	Negative charged surface: 196.904	Volume: 357.25
Hydrophobic surface: 595.472	Hydrophilic surface: 61.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02862240
PUBCHEM-ZINC02037874