MMsINC Database Search


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MMsINC code: MMs02385435

Type: Ionized
Formula: C₃₀H₄₂N₂O₂+2

SMILES:

O=C(CCCCCCCCC(=O)C[NH+]1CCc2c(C1)cccc2)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C30H40N2O2/c33-29(23-31-19-17-25-11-7-9-13-27(25)21-31)15-5-3-1-2-4-6-16-30(34)24-32-20-18-26-12-8-10-14-28(26)22-32/h7-14H,1-6,15-24H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0935 kcal/mol

Physical Properties
Molecular Weight: 462.678 g/mol	logS: -6.13204	SlogP: 3.06054	Reactive groups: 1

Topological Properties
Globularity: 0.0214207	Sterimol/B1: 2.2334	Sterimol/B2: 3.41089	Sterimol/B3: 5.22718
Sterimol/B4: 5.41199	Sterimol/L: 29.3191

Surface and Volume Properties
Accessible surface: 894.54	Positive charged surface: 662.938	Negative charged surface: 231.602	Volume: 501.25
Hydrophobic surface: 804.863	Hydrophilic surface: 89.677

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: 0

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Parent related molecule:

MMs02385434
NCID-ZINC04409614