MMsINC Database Search


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MMsINC code: MMs02302933

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)CC[NH+]1CCCCC1

InChI:

InChI=1/C13H18N2O2/c16-15(17)13-6-4-12(5-7-13)8-11-14-9-2-1-3-10-14/h4-7H,1-3,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8701 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -2.83779	SlogP: 1.20607	Reactive groups: 0

Topological Properties
Globularity: 0.0585411	Sterimol/B1: 2.39135	Sterimol/B2: 3.19123	Sterimol/B3: 3.43629
Sterimol/B4: 4.72513	Sterimol/L: 15.7901

Surface and Volume Properties
Accessible surface: 471.7	Positive charged surface: 306.877	Negative charged surface: 164.823	Volume: 239.125
Hydrophobic surface: 367.467	Hydrophilic surface: 104.233

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

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:

MMs02302932
NCID-ZINC01666801