MMsINC Database Search


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MMsINC code: MMs02371369

Type: Ionized
Formula: C₁₈H₃₀N₂O₄+2

SMILES:

O1CC[NH+](CC1)Cc1cc(OCC)cc(C[NH+]2CCOCC2)c1O

InChI:

InChI=1/C18H28N2O4/c1-2-24-17-11-15(13-19-3-7-22-8-4-19)18(21)16(12-17)14-20-5-9-23-10-6-20/h11-12,21H,2-10,13-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2872 kcal/mol

Physical Properties
Molecular Weight: 338.448 g/mol	logS: -1.6776	SlogP: -0.8461	Reactive groups: 0

Topological Properties
Globularity: 0.0971517	Sterimol/B1: 2.20657	Sterimol/B2: 3.472	Sterimol/B3: 3.74659
Sterimol/B4: 10.8929	Sterimol/L: 15.3402

Surface and Volume Properties
Accessible surface: 625.487	Positive charged surface: 543.144	Negative charged surface: 82.3429	Volume: 345.75
Hydrophobic surface: 505.592	Hydrophilic surface: 119.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02371368
NCID-ZINC01848470