MMsINC Database Search


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MMsINC code: MMs03029309

Type: Neutral
Formula: C₂₁H₂₆NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC[N+](C1)(CC)C

InChI:

InChI=1/C21H26NO3/c1-3-22(2)15-14-19(16-22)25-20(23)21(24,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19,24H,3,14-16H2,1-2H3/q+1/t19-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.924 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -3.7773	SlogP: 3.016	Reactive groups: 0

Topological Properties
Globularity: 0.111468	Sterimol/B1: 3.8295	Sterimol/B2: 4.1864	Sterimol/B3: 5.51722
Sterimol/B4: 5.90475	Sterimol/L: 15.879

Surface and Volume Properties
Accessible surface: 605.502	Positive charged surface: 411.505	Negative charged surface: 193.997	Volume: 347.5
Hydrophobic surface: 511.297	Hydrophilic surface: 94.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.