MMsINC Database Search


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MMsINC code: MMs00686625

Type: Ionized
Formula: C₂₂H₃₂N₂O₂+2

SMILES:

O(C)c1cc(OC)ccc1C[NH+]1CC[NH+](CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C22H30N2O2/c1-4-18-5-7-19(8-6-18)16-23-11-13-24(14-12-23)17-20-9-10-21(25-2)15-22(20)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)=115.289 kcal/mol

Physical Properties
Molecular Weight: 356.51 g/mol	logS: -4.11208	SlogP: 1.28257	Reactive groups: 0

Topological Properties
Globularity: 0.0856598	Sterimol/B1: 3.46186	Sterimol/B2: 4.3538	Sterimol/B3: 4.54342
Sterimol/B4: 6.98954	Sterimol/L: 20.0192

Surface and Volume Properties
Accessible surface: 678.072	Positive charged surface: 547.582	Negative charged surface: 130.49	Volume: 387.5
Hydrophobic surface: 614.07	Hydrophilic surface: 64.002

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

search links for this molecule:

Parent related molecule:

MMs00686624
CHEMBRIDGE-ZINC01200881