MMsINC Database Search


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MMsINC code: MMs00075873

Type: Ionized
Formula: C₂₀H₂₈N₂O+2

SMILES:

O(C)c1ccccc1C[NH+]1CC[NH+](CC1)Cc1ccc(cc1)C

InChI:

InChI=1/C20H26N2O/c1-17-7-9-18(10-8-17)15-21-11-13-22(14-12-21)16-19-5-3-4-6-20(19)23-2/h3-10H,11-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.72 kcal/mol

Physical Properties
Molecular Weight: 312.457 g/mol	logS: -3.54648	SlogP: 1.02002	Reactive groups: 0

Topological Properties
Globularity: 0.129659	Sterimol/B1: 2.6425	Sterimol/B2: 4.21308	Sterimol/B3: 4.6343
Sterimol/B4: 6.93549	Sterimol/L: 16.75

Surface and Volume Properties
Accessible surface: 610.217	Positive charged surface: 463.308	Negative charged surface: 146.909	Volume: 343.875
Hydrophobic surface: 573.256	Hydrophilic surface: 36.961

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00075872
ASINEX-ZINC00105601