MMsINC Database Search


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MMsINC code: MMs00075875

Type: Ionized
Formula: C₂₁H₃₀N₂O₂+2

SMILES:

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

InChI:

InChI=1/C21H28N2O2/c1-17-7-9-18(10-8-17)15-22-11-13-23(14-12-22)16-19-5-4-6-20(24-2)21(19)25-3/h4-10H,11-16H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.83 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -3.59686	SlogP: 1.02862	Reactive groups: 0

Topological Properties
Globularity: 0.105172	Sterimol/B1: 2.80444	Sterimol/B2: 4.13884	Sterimol/B3: 4.71962
Sterimol/B4: 8.38046	Sterimol/L: 16.9821

Surface and Volume Properties
Accessible surface: 651.194	Positive charged surface: 521.092	Negative charged surface: 130.102	Volume: 370.375
Hydrophobic surface: 607.709	Hydrophilic surface: 43.485

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:

MMs00075874
ASINEX-ZINC00105606