MMsINC Database Search


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MMsINC code: MMs00821760

Type: Ionized
Formula: C₁₃H₁₉N₂O+

SMILES:

O=CN1CC[NH+](CC1)Cc1cc(ccc1)C

InChI:

InChI=1/C13H18N2O/c1-12-3-2-4-13(9-12)10-14-5-7-15(11-16)8-6-14/h2-4,9,11H,5-8,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1306 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -1.81756	SlogP: 0.11832	Reactive groups: 0

Topological Properties
Globularity: 0.129521	Sterimol/B1: 2.28531	Sterimol/B2: 2.64421	Sterimol/B3: 4.53687
Sterimol/B4: 5.96813	Sterimol/L: 13.514

Surface and Volume Properties
Accessible surface: 456.965	Positive charged surface: 341.049	Negative charged surface: 115.916	Volume: 234.625
Hydrophobic surface: 374.814	Hydrophilic surface: 82.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00821759
CHEMBRIDGE-ZINC04989500