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MMsINC code: MMs03060501

Type: Ionized
Formula: C₂₂H₃₁N₂O+

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C([NH+]1CCNCC1)CCCC

InChI:

InChI=1/C22H30N2O/c1-2-3-12-22(24-15-13-23-14-16-24)20-10-7-11-21(17-20)25-18-19-8-5-4-6-9-19/h4-11,17,22-23H,2-3,12-16,18H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.121 kcal/mol

Physical Properties
Molecular Weight: 339.503 g/mol	logS: -4.52542	SlogP: 3.3469	Reactive groups: 0

Topological Properties
Globularity: 0.118983	Sterimol/B1: 2.21586	Sterimol/B2: 3.02712	Sterimol/B3: 6.13192
Sterimol/B4: 11.1459	Sterimol/L: 16.3227

Surface and Volume Properties
Accessible surface: 676.393	Positive charged surface: 498.945	Negative charged surface: 177.448	Volume: 375.875
Hydrophobic surface: 607.203	Hydrophilic surface: 69.19

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03060500
PUBCHEM-ZINC03729964