MMsINC Database Search


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MMsINC code: MMs01535187

Type: Ionized
Formula: C₁₃H₁₉N₂O+

SMILES:

O1CCc2cc(ccc12)C[NH+]1CCNCC1

InChI:

InChI=1/C13H18N2O/c1-2-13-12(3-8-16-13)9-11(1)10-15-6-4-14-5-7-15/h1-2,9,14H,3-8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4444 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -1.38197	SlogP: -0.12403	Reactive groups: 0

Topological Properties
Globularity: 0.122405	Sterimol/B1: 2.63175	Sterimol/B2: 3.0837	Sterimol/B3: 4.59584
Sterimol/B4: 5.53285	Sterimol/L: 13.4819

Surface and Volume Properties
Accessible surface: 448.885	Positive charged surface: 371.317	Negative charged surface: 77.5671	Volume: 229
Hydrophobic surface: 383.438	Hydrophilic surface: 65.447

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01535186
ENAMINE-ZINC04218270