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MMsINC code: MMs00342252

Type: Ionized
Formula: C₂₀H₃₀N₂O₂+2

SMILES:

O1CC[NH+](CC1)CCC[NH2+]Cc1c2c(ccc1OCC)cccc2

InChI:

InChI=1/C20H28N2O2/c1-2-24-20-9-8-17-6-3-4-7-18(17)19(20)16-21-10-5-11-22-12-14-23-15-13-22/h3-4,6-9,21H,2,5,10-16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4726 kcal/mol

Physical Properties
Molecular Weight: 330.472 g/mol	logS: -3.72321	SlogP: 0.8735	Reactive groups: 0

Topological Properties
Globularity: 0.0621067	Sterimol/B1: 2.5778	Sterimol/B2: 2.85524	Sterimol/B3: 4.97124
Sterimol/B4: 9.48705	Sterimol/L: 18.2808

Surface and Volume Properties
Accessible surface: 634.933	Positive charged surface: 487.269	Negative charged surface: 136.321	Volume: 353.5
Hydrophobic surface: 555.804	Hydrophilic surface: 79.129

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

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Parent related molecule:

MMs00342251
ASINEX-ZINC04488528