MMsINC Database Search


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MMsINC code: MMs00816906

Type: Ionized
Formula: C₁₅H₂₁N₂O₄+

SMILES:

O(C(=O)C1CCC[NH+](C1)Cc1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C15H20N2O4/c1-2-21-15(18)13-6-4-8-16(11-13)10-12-5-3-7-14(9-12)17(19)20/h3,5,7,9,13H,2,4,6,8,10-11H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6247 kcal/mol

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

Topological Properties
Globularity: 0.067906	Sterimol/B1: 2.76186	Sterimol/B2: 3.86049	Sterimol/B3: 4.32911
Sterimol/B4: 4.42083	Sterimol/L: 18.2731

Surface and Volume Properties
Accessible surface: 553.096	Positive charged surface: 354.69	Negative charged surface: 198.406	Volume: 285.875
Hydrophobic surface: 397.523	Hydrophilic surface: 155.573

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:

MMs00816905
CHEMBRIDGE-ZINC04978093