MMsINC Database Search


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MMsINC code: MMs03020672

Type: Ionized
Formula: C₂₂H₃₂NO₂+

SMILES:

O(C(Cc1ccccc1)Cc1ccccc1)CC(O)C[NH+](CC)CC

InChI:

InChI=1/C22H31NO2/c1-3-23(4-2)17-21(24)18-25-22(15-19-11-7-5-8-12-19)16-20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18H2,1-2H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3 kcal/mol

Physical Properties
Molecular Weight: 342.503 g/mol	logS: -3.7173	SlogP: 2.14254	Reactive groups: 0

Topological Properties
Globularity: 0.126024	Sterimol/B1: 3.76398	Sterimol/B2: 3.81317	Sterimol/B3: 4.90906
Sterimol/B4: 9.50564	Sterimol/L: 13.6654

Surface and Volume Properties
Accessible surface: 659.129	Positive charged surface: 459.611	Negative charged surface: 199.518	Volume: 382.25
Hydrophobic surface: 580.609	Hydrophilic surface: 78.52

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:

MMs03020671
PUBCHEM-ZINC03607746