MMsINC Database Search


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MMsINC code: MMs00056842

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O(Cc1ccccc1)C(=O)N1CC([NH3+])CCC1

InChI:

InChI=1/C13H18N2O2/c14-12-7-4-8-15(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,14H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0474 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -1.72119	SlogP: 1.2959	Reactive groups: 0

Topological Properties
Globularity: 0.0841233	Sterimol/B1: 3.49286	Sterimol/B2: 3.62981	Sterimol/B3: 3.6736
Sterimol/B4: 5.12104	Sterimol/L: 14.9294

Surface and Volume Properties
Accessible surface: 487.113	Positive charged surface: 364.016	Negative charged surface: 123.097	Volume: 239.875
Hydrophobic surface: 378.176	Hydrophilic surface: 108.937

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:

MMs00056841
APOLLO-ZINC04202835