MMsINC Database Search


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MMsINC code: MMs03337912

Type: Neutral
Formula: C₂₇H₃₄NO₂+

SMILES:

O(CCC[N+](CC)(CC)C)c1ccccc1C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H34NO2/c1-4-28(3,5-2)21-14-22-30-26-20-13-12-19-25(26)27(29,23-15-8-6-9-16-23)24-17-10-7-11-18-24/h6-13,15-20,29H,4-5,14,21-22H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.155 kcal/mol

Physical Properties
Molecular Weight: 404.574 g/mol	logS: -5.36578	SlogP: 5.5376	Reactive groups: 0

Topological Properties
Globularity: 0.136167	Sterimol/B1: 3.35941	Sterimol/B2: 4.51541	Sterimol/B3: 6.89105
Sterimol/B4: 7.20139	Sterimol/L: 18.7472

Surface and Volume Properties
Accessible surface: 702.959	Positive charged surface: 470.417	Negative charged surface: 232.542	Volume: 428.875
Hydrophobic surface: 611.799	Hydrophilic surface: 91.16

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.