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MMsINC code: MMs02386658

Type: Ionized
Formula: C₂₅H₃₈N₂O₃+2

SMILES:

O(CC[NH+](CC)CC)c1c(cccc1C(OCC[NH+](CC)CC)=O)-c1ccccc1

InChI:

InChI=1/C25H36N2O3/c1-5-26(6-2)17-19-29-24-22(21-13-10-9-11-14-21)15-12-16-23(24)25(28)30-20-18-27(7-3)8-4/h9-16H,5-8,17-20H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.837 kcal/mol

Physical Properties
Molecular Weight: 414.59 g/mol	logS: -5.29921	SlogP: 1.7386	Reactive groups: 0

Topological Properties
Globularity: 0.090033	Sterimol/B1: 2.55161	Sterimol/B2: 3.65512	Sterimol/B3: 5.41463
Sterimol/B4: 10.3553	Sterimol/L: 18.6606

Surface and Volume Properties
Accessible surface: 750.514	Positive charged surface: 565.994	Negative charged surface: 182.19	Volume: 450.625
Hydrophobic surface: 613.816	Hydrophilic surface: 136.698

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:

MMs02386657
NCID-ZINC04416993