MMsINC Database Search


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MMsINC code: MMs00075879

Type: Ionized
Formula: C₂₀H₂₈N₂O+2

SMILES:

O(C)c1cc(ccc1)C[NH+]1CC[NH+](CC1)Cc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.705 kcal/mol

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

Topological Properties
Globularity: 0.101835	Sterimol/B1: 2.52748	Sterimol/B2: 3.75585	Sterimol/B3: 5.04121
Sterimol/B4: 7.4511	Sterimol/L: 17.9908

Surface and Volume Properties
Accessible surface: 618.766	Positive charged surface: 469.46	Negative charged surface: 149.306	Volume: 345.125
Hydrophobic surface: 569.777	Hydrophilic surface: 48.989

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:

MMs00075878
ASINEX-ZINC00105612