MMsINC Database Search


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MMsINC code: MMs00287303

Type: Neutral
Formula: C₁₃H₁₉N₂O₂+

SMILES:

Oc1cc(NC(=O)C[N+]2(CCCC2)C)ccc1

InChI:

InChI=1/C13H18N2O2/c1-15(7-2-3-8-15)10-13(17)14-11-5-4-6-12(16)9-11/h4-6,9H,2-3,7-8,10H2,1H3,(H-,14,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6215 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -1.54491	SlogP: 1.5711	Reactive groups: 0

Topological Properties
Globularity: 0.0761205	Sterimol/B1: 1.97255	Sterimol/B2: 3.41507	Sterimol/B3: 5.02169
Sterimol/B4: 5.06451	Sterimol/L: 14.1738

Surface and Volume Properties
Accessible surface: 461.377	Positive charged surface: 347.704	Negative charged surface: 113.673	Volume: 236.75
Hydrophobic surface: 350.836	Hydrophilic surface: 110.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.