MMsINC Database Search


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

MMsINC code: MMs00680133

Type: Ionized
Formula: C₂₂H₃₂N₂O₃+2

SMILES:

O(C)c1cc(ccc1OC)C[NH+]1CC[NH+](CC1)Cc1ccc(OCC)cc1

InChI:

InChI=1/C22H30N2O3/c1-4-27-20-8-5-18(6-9-20)16-23-11-13-24(14-12-23)17-19-7-10-21(25-2)22(15-19)26-3/h5-10,15H,4,11-14,16-17H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.009 kcal/mol

Physical Properties
Molecular Weight: 372.509 g/mol	logS: -3.50053	SlogP: 1.1189	Reactive groups: 0

Topological Properties
Globularity: 0.0810177	Sterimol/B1: 2.7928	Sterimol/B2: 4.45936	Sterimol/B3: 4.56969
Sterimol/B4: 8.57575	Sterimol/L: 20.2621

Surface and Volume Properties
Accessible surface: 718.818	Positive charged surface: 589.657	Negative charged surface: 129.162	Volume: 399.125
Hydrophobic surface: 634.399	Hydrophilic surface: 84.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00680132
CHEMBRIDGE-ZINC01174996