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MMsINC code: MMs01787799

Type: Ionized
Formula: C₁₃H₁₇N₂O+

SMILES:

O(C)c1cc2[nH]c3c(CC[NH2+]C3C)c2cc1

InChI:

InChI=1/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6122 kcal/mol

Physical Properties
Molecular Weight: 217.292 g/mol	logS: -2.10527	SlogP: 1.45247	Reactive groups: 0

Topological Properties
Globularity: 0.0355547	Sterimol/B1: 2.4129	Sterimol/B2: 2.54216	Sterimol/B3: 3.48161
Sterimol/B4: 6.27387	Sterimol/L: 13.8728

Surface and Volume Properties
Accessible surface: 445.159	Positive charged surface: 346.34	Negative charged surface: 93.5751	Volume: 224.125
Hydrophobic surface: 355.056	Hydrophilic surface: 90.103

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

search links for this molecule:

Parent related molecule:

MMs01787798
IBS-ZINC02112084