MMsINC Database Search


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MMsINC code: MMs00820808

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+]1CCCCC1CC

InChI:

InChI=1/C14H20N2O2/c1-2-13-5-3-4-10-15(13)11-12-6-8-14(9-7-12)16(17)18/h6-9,13H,2-5,10-11H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7156 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -3.3053	SlogP: 2.2086	Reactive groups: 0

Topological Properties
Globularity: 0.115862	Sterimol/B1: 2.56792	Sterimol/B2: 3.68213	Sterimol/B3: 3.82825
Sterimol/B4: 7.03656	Sterimol/L: 14.3921

Surface and Volume Properties
Accessible surface: 486.364	Positive charged surface: 311.696	Negative charged surface: 174.667	Volume: 257.375
Hydrophobic surface: 373.553	Hydrophilic surface: 112.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00820807
CHEMBRIDGE-ZINC04988695