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MMsINC code: MMs02327257

Type: Ionized
Formula: C₁₃H₂₁N₂O+

SMILES:

O=C(N(C)c1ccccc1)C[NH+](CC)CC

InChI:

InChI=1/C13H20N2O/c1-4-15(5-2)11-13(16)14(3)12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5359 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -2.0089	SlogP: 0.5741	Reactive groups: 0

Topological Properties
Globularity: 0.151522	Sterimol/B1: 2.52288	Sterimol/B2: 2.52387	Sterimol/B3: 5.85045
Sterimol/B4: 5.94083	Sterimol/L: 13.4589

Surface and Volume Properties
Accessible surface: 486.986	Positive charged surface: 345.911	Negative charged surface: 141.075	Volume: 247.125
Hydrophobic surface: 415.074	Hydrophilic surface: 71.912

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:

MMs02327256
NCID-ZINC01696517