MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02254524

Type: Neutral
Formula: C₂₀H₃₀NO₂+

SMILES:

O(C)c1c2C34C(C([N+](CC3)(C)C)Cc2ccc1OC)CCCC4

InChI:

InChI=1/C20H30NO2/c1-21(2)12-11-20-10-6-5-7-15(20)16(21)13-14-8-9-17(22-3)19(23-4)18(14)20/h8-9,15-16H,5-7,10-13H2,1-4H3/q+1/t15-,16+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.542 kcal/mol

Physical Properties
Molecular Weight: 316.465 g/mol	logS: -3.54438	SlogP: 3.53657	Reactive groups: 0

Topological Properties
Globularity: 0.349891	Sterimol/B1: 2.08016	Sterimol/B2: 4.26572	Sterimol/B3: 4.45539
Sterimol/B4: 7.90212	Sterimol/L: 13.641

Surface and Volume Properties
Accessible surface: 513.083	Positive charged surface: 446.633	Negative charged surface: 66.4496	Volume: 321.75
Hydrophobic surface: 468.541	Hydrophilic surface: 44.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.