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MMsINC code: MMs01533054

Type: Ionized
Formula: C₁₃H₂₁N₂O+

SMILES:

O=C(N(CC)CC)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C13H20N2O/c1-3-15(4-2)13(16)12(14)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10,14H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4793 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -1.80788	SlogP: 0.70797	Reactive groups: 0

Topological Properties
Globularity: 0.12959	Sterimol/B1: 2.49069	Sterimol/B2: 3.41323	Sterimol/B3: 4.34748
Sterimol/B4: 6.13026	Sterimol/L: 13.9239

Surface and Volume Properties
Accessible surface: 468.823	Positive charged surface: 324.13	Negative charged surface: 144.693	Volume: 245.125
Hydrophobic surface: 352.099	Hydrophilic surface: 116.724

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01533053
ENAMINE-ZINC04200321