MMsINC Database Search


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MMsINC code: MMs01724770

Type: Neutral
Formula: C₂₁H₂₆NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CCC[N+](C1)(C)C

InChI:

InChI=1/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.497 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -3.65186	SlogP: 3.016	Reactive groups: 0

Topological Properties
Globularity: 0.13115	Sterimol/B1: 2.71417	Sterimol/B2: 5.30303	Sterimol/B3: 5.44428
Sterimol/B4: 6.15417	Sterimol/L: 14.638

Surface and Volume Properties
Accessible surface: 606.548	Positive charged surface: 423.197	Negative charged surface: 183.35	Volume: 344.5
Hydrophobic surface: 524.369	Hydrophilic surface: 82.179

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.