MMsINC Database Search


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MMsINC code: MMs00836957

Type: Ionized
Formula: C₁₃H₂₁N₂O₂+

SMILES:

O(C(=O)N(C)C)c1cc(ccc1C[NH+](C)C)C

InChI:

InChI=1/C13H20N2O2/c1-10-6-7-11(9-14(2)3)12(8-10)17-13(16)15(4)5/h6-8H,9H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.101 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -1.78725	SlogP: 0.96632	Reactive groups: 0

Topological Properties
Globularity: 0.184738	Sterimol/B1: 2.42795	Sterimol/B2: 3.25617	Sterimol/B3: 3.99732
Sterimol/B4: 9.27313	Sterimol/L: 12.1836

Surface and Volume Properties
Accessible surface: 496.013	Positive charged surface: 408.813	Negative charged surface: 87.2005	Volume: 257.5
Hydrophobic surface: 419.626	Hydrophilic surface: 76.387

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:

MMs00836956
CHEMDIV-ZINC00187950