MMsINC Database Search


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MMsINC code: MMs02350182

Type: Neutral
Formula: C₂₁H₃₄NO₂+

SMILES:

O(C(=O)C(C(CC)C)c1ccccc1)CCC[N+]1(CCCCC1)C

InChI:

InChI=1/C21H34NO2/c1-4-18(2)20(19-12-7-5-8-13-19)21(23)24-17-11-16-22(3)14-9-6-10-15-22/h5,7-8,12-13,18,20H,4,6,9-11,14-17H2,1-3H3/q+1/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8422 kcal/mol

Physical Properties
Molecular Weight: 332.508 g/mol	logS: -4.29894	SlogP: 4.3801	Reactive groups: 0

Topological Properties
Globularity: 0.0691882	Sterimol/B1: 2.49822	Sterimol/B2: 3.39647	Sterimol/B3: 4.29216
Sterimol/B4: 9.89198	Sterimol/L: 16.8709

Surface and Volume Properties
Accessible surface: 649.946	Positive charged surface: 481.701	Negative charged surface: 168.245	Volume: 363.875
Hydrophobic surface: 564.294	Hydrophilic surface: 85.652

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.