MMsINC Database Search


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MMsINC code: MMs02625383

Type: Neutral
Formula: C₂₁H₂₆NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC[N+]1(CCCC1)C

InChI:

InChI=1/C21H26NO3/c1-22(14-8-9-15-22)16-17-25-20(23)21(24,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,24H,8-9,14-17H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.003 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -3.65186	SlogP: 3.0176	Reactive groups: 0

Topological Properties
Globularity: 0.166883	Sterimol/B1: 2.313	Sterimol/B2: 4.38213	Sterimol/B3: 5.52792
Sterimol/B4: 6.52683	Sterimol/L: 15.5496

Surface and Volume Properties
Accessible surface: 592.215	Positive charged surface: 413.825	Negative charged surface: 178.39	Volume: 344.375
Hydrophobic surface: 525.292	Hydrophilic surface: 66.923

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

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.