MMsINC Database Search


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MMsINC code: MMs02309069

Type: Neutral
Formula: C₂₃H₃₆N₂O₂+2

SMILES:

O(C(OCC[N+](C)(C)C)(c1ccccc1)c1ccccc1)CC[N+](C)(C)C

InChI:

InChI=1/C23H36N2O2/c1-24(2,3)17-19-26-23(21-13-9-7-10-14-21,22-15-11-8-12-16-22)27-20-18-25(4,5)6/h7-16H,17-20H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.872 kcal/mol

Physical Properties
Molecular Weight: 372.553 g/mol	logS: -3.0026	SlogP: 3.6448	Reactive groups: 0

Topological Properties
Globularity: 0.285045	Sterimol/B1: 2.35447	Sterimol/B2: 5.10931	Sterimol/B3: 5.49843
Sterimol/B4: 9.05841	Sterimol/L: 12.7415

Surface and Volume Properties
Accessible surface: 657.866	Positive charged surface: 528.569	Negative charged surface: 129.297	Volume: 404.125
Hydrophobic surface: 560.102	Hydrophilic surface: 97.764

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.