MMsINC Database Search


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MMsINC code: MMs03521228

Type: Neutral
Formula: C₂₄H₃₀NO+

SMILES:

O(C1CC2[N+](C(C1)CC2)(C)C)C1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.422 kcal/mol

Physical Properties
Molecular Weight: 348.51 g/mol	logS: -4.98705	SlogP: 4.75644	Reactive groups: 0

Topological Properties
Globularity: 0.309834	Sterimol/B1: 3.1804	Sterimol/B2: 5.18828	Sterimol/B3: 5.79444
Sterimol/B4: 6.96244	Sterimol/L: 12.4466

Surface and Volume Properties
Accessible surface: 550.688	Positive charged surface: 399.503	Negative charged surface: 151.186	Volume: 363.875
Hydrophobic surface: 513.78	Hydrophilic surface: 36.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.