MMsINC Database Search


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MMsINC code: MMs00746922

Type: Neutral
Formula: C₁₇H₂₈N₂O₄

SMILES:

O(CC(O)CN(CCCC)CCCC)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H28N2O4/c1-3-5-11-18(12-6-4-2)13-15(20)14-23-17-10-8-7-9-16(17)19(21)22/h7-10,15,20H,3-6,11-14H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.72 kcal/mol

Physical Properties
Molecular Weight: 324.421 g/mol	logS: -4.00924	SlogP: 3.2367	Reactive groups: 0

Topological Properties
Globularity: 0.0868392	Sterimol/B1: 2.31147	Sterimol/B2: 4.65396	Sterimol/B3: 4.6569
Sterimol/B4: 8.4757	Sterimol/L: 18.2045

Surface and Volume Properties
Accessible surface: 630.362	Positive charged surface: 412.961	Negative charged surface: 217.401	Volume: 327.625
Hydrophobic surface: 470.281	Hydrophilic surface: 160.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00746923
CHEMBRIDGE-ZINC02990074