MMsINC Database Search


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MMsINC code: MMs01725946

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.478 kcal/mol

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

Topological Properties
Globularity: 0.145004	Sterimol/B1: 2.72218	Sterimol/B2: 4.78132	Sterimol/B3: 5.50453
Sterimol/B4: 6.89853	Sterimol/L: 14.45

Surface and Volume Properties
Accessible surface: 601.4	Positive charged surface: 420.101	Negative charged surface: 181.299	Volume: 343.25
Hydrophobic surface: 514.95	Hydrophilic surface: 86.45

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.