MMsINC Database Search


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MMsINC code: MMs02385756

Type: Ionized
Formula: C₁₃H₃₂N₂O₄+2

SMILES:

OCCC[NH+](CCCO)CC[NH+](CCCO)CCO

InChI:

InChI=1/C13H30N2O4/c16-10-1-4-14(5-2-11-17)7-8-15(9-13-19)6-3-12-18/h16-19H,1-13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6417 kcal/mol

Physical Properties
Molecular Weight: 280.409 g/mol	logS: 0.86731	SlogP: -4.1043	Reactive groups: 0

Topological Properties
Globularity: 0.24314	Sterimol/B1: 3.63702	Sterimol/B2: 3.64741	Sterimol/B3: 5.77688
Sterimol/B4: 8.17539	Sterimol/L: 14.0096

Surface and Volume Properties
Accessible surface: 595.517	Positive charged surface: 513.474	Negative charged surface: 82.0428	Volume: 303.625
Hydrophobic surface: 380.894	Hydrophilic surface: 214.623

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02385755
NCID-ZINC04411038