MMsINC Database Search


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MMsINC code: MMs02848580

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O(C(=O)Nc1ccccc1C)C1CC[NH+](C1)C

InChI:

InChI=1/C13H18N2O2/c1-10-5-3-4-6-12(10)14-13(16)17-11-7-8-15(2)9-11/h3-6,11H,7-9H2,1-2H3,(H,14,16)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0248 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -2.04837	SlogP: 0.83052	Reactive groups: 0

Topological Properties
Globularity: 0.0409295	Sterimol/B1: 1.99468	Sterimol/B2: 2.54733	Sterimol/B3: 3.70404
Sterimol/B4: 6.75854	Sterimol/L: 15.2724

Surface and Volume Properties
Accessible surface: 492.431	Positive charged surface: 369.037	Negative charged surface: 123.394	Volume: 243.375
Hydrophobic surface: 403.284	Hydrophilic surface: 89.147

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02848579
PUBCHEM-ZINC02010161