MMsINC Database Search


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MMsINC code: MMs02711649

Type: Neutral
Formula: C₂₂H₂₈NO₃+

SMILES:

O(CC1[N+](CCCC1)(C)C)C(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H28NO3/c1-23(2)16-10-9-15-20(23)17-26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20,25H,9-10,15-17H2,1-2H3/q+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.5 kcal/mol

Physical Properties
Molecular Weight: 354.47 g/mol	logS: -3.85363	SlogP: 3.4061	Reactive groups: 0

Topological Properties
Globularity: 0.15965	Sterimol/B1: 3.35222	Sterimol/B2: 3.72437	Sterimol/B3: 5.41527
Sterimol/B4: 7.82913	Sterimol/L: 15.0916

Surface and Volume Properties
Accessible surface: 622.399	Positive charged surface: 427.961	Negative charged surface: 194.438	Volume: 359.875
Hydrophobic surface: 545.81	Hydrophilic surface: 76.589

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.