MMsINC Database Search


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MMsINC code: MMs03438579

Type: Neutral
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O(CC[n+]1c2c([nH]c1CCCO)cccc2)C

InChI:

InChI=1/C13H18N2O2/c1-17-10-8-15-12-6-3-2-5-11(12)14-13(15)7-4-9-16/h2-3,5-6,16H,4,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5031 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -1.68292	SlogP: 1.29307	Reactive groups: 0

Topological Properties
Globularity: 0.100948	Sterimol/B1: 2.36738	Sterimol/B2: 2.72695	Sterimol/B3: 3.62442
Sterimol/B4: 9.5687	Sterimol/L: 13.5503

Surface and Volume Properties
Accessible surface: 491.532	Positive charged surface: 380.335	Negative charged surface: 111.197	Volume: 242.125
Hydrophobic surface: 378.606	Hydrophilic surface: 112.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.