MMsINC Database Search


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MMsINC code: MMs00361803

Type: Ionized
Formula: C₂₂H₃₂N₂O₃+2

SMILES:

O(C)c1c(cccc1OC)C[NH+]1CC[NH+](CC1)Cc1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.57 kcal/mol

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

Topological Properties
Globularity: 0.0807723	Sterimol/B1: 3.46778	Sterimol/B2: 4.37539	Sterimol/B3: 4.58391
Sterimol/B4: 8.3602	Sterimol/L: 18.5906

Surface and Volume Properties
Accessible surface: 699.863	Positive charged surface: 569.172	Negative charged surface: 130.691	Volume: 395.375
Hydrophobic surface: 626.858	Hydrophilic surface: 73.005

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:

MMs00361802
ASINEX-ZINC04700829