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MMsINC code: MMs02310912

Type: Ionized
Formula: C₁₃H₂₁N₂O+

SMILES:

O=C(C(CC[NH+](C)C)c1ncccc1)CC

InChI:

InChI=1/C13H20N2O/c1-4-13(16)11(8-10-15(2)3)12-7-5-6-9-14-12/h5-7,9,11H,4,8,10H2,1-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4992 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -0.805	SlogP: 0.6789	Reactive groups: 1

Topological Properties
Globularity: 0.114018	Sterimol/B1: 2.06166	Sterimol/B2: 3.49526	Sterimol/B3: 3.75128
Sterimol/B4: 8.34826	Sterimol/L: 12.9767

Surface and Volume Properties
Accessible surface: 488.509	Positive charged surface: 390.59	Negative charged surface: 97.919	Volume: 247.25
Hydrophobic surface: 381.338	Hydrophilic surface: 107.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02310911
NCID-ZINC01675577