MMsINC Database Search


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MMsINC code: MMs03278775

Type: Neutral
Formula: C₂₀H₂₈NO₂+

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC[N+](CC)(CC)CC

InChI:

InChI=1/C20H28NO2/c1-4-21(5-2,6-3)14-15-23-20(22)16-18-12-9-11-17-10-7-8-13-19(17)18/h7-13H,4-6,14-16H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.621 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -4.4551	SlogP: 3.80197	Reactive groups: 1

Topological Properties
Globularity: 0.104357	Sterimol/B1: 2.85144	Sterimol/B2: 4.29825	Sterimol/B3: 5.30815
Sterimol/B4: 5.49155	Sterimol/L: 15.9846

Surface and Volume Properties
Accessible surface: 574.096	Positive charged surface: 375.906	Negative charged surface: 190.247	Volume: 332
Hydrophobic surface: 475.585	Hydrophilic surface: 98.511

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