MMsINC Database Search


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MMsINC code: MMs03366624

Type: Neutral
Formula: C₁₃H₁₉N₂O+

SMILES:

OC(C)c1[n+](c2c([nH]1)cccc2)CCCC

InChI:

InChI=1/C13H18N2O/c1-3-4-9-15-12-8-6-5-7-11(12)14-13(15)10(2)16/h5-8,10,16H,3-4,9H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8595 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -2.64845	SlogP: 2.6707	Reactive groups: 0

Topological Properties
Globularity: 0.107682	Sterimol/B1: 2.1968	Sterimol/B2: 3.76607	Sterimol/B3: 4.01576
Sterimol/B4: 6.90797	Sterimol/L: 12.7806

Surface and Volume Properties
Accessible surface: 454.755	Positive charged surface: 308.582	Negative charged surface: 146.173	Volume: 233.875
Hydrophobic surface: 322.414	Hydrophilic surface: 132.341

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

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Ions/Tautomers related molecules: no related molecules available.