MMsINC Database Search


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MMsINC code: MMs00376581

Type: Ionized
Formula: C₁₅H₂₁N₂O₄+

SMILES:

O(C(=O)C1CCC[NH+](C1)Cc1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C15H20N2O4/c1-2-21-15(18)13-4-3-9-16(11-13)10-12-5-7-14(8-6-12)17(19)20/h5-8,13H,2-4,9-11H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7064 kcal/mol

Physical Properties
Molecular Weight: 293.343 g/mol	logS: -3.06641	SlogP: 1.2192	Reactive groups: 0

Topological Properties
Globularity: 0.0735458	Sterimol/B1: 2.7662	Sterimol/B2: 3.26751	Sterimol/B3: 4.62264
Sterimol/B4: 4.74612	Sterimol/L: 18.4873

Surface and Volume Properties
Accessible surface: 555.718	Positive charged surface: 357.682	Negative charged surface: 198.036	Volume: 283.75
Hydrophobic surface: 402.275	Hydrophilic surface: 153.443

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

Parent related molecule:

MMs00376580
ASINEX-ZINC04838215