MMsINC Database Search


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MMsINC code: MMs02265625

Type: Ionized
Formula: C₂₂H₃₂NO₂+

SMILES:

O(C)c1ccc(cc1)C(C(CC)c1cc(C[NH+](C)C)c(O)cc1)CC

InChI:

InChI=1/C22H31NO2/c1-6-20(16-8-11-19(25-5)12-9-16)21(7-2)17-10-13-22(24)18(14-17)15-23(3)4/h8-14,20-21,24H,6-7,15H2,1-5H3/p+1/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.091 kcal/mol

Physical Properties
Molecular Weight: 342.503 g/mol	logS: -5.47255	SlogP: 3.9991	Reactive groups: 0

Topological Properties
Globularity: 0.110281	Sterimol/B1: 2.14497	Sterimol/B2: 2.99081	Sterimol/B3: 5.16701
Sterimol/B4: 7.74771	Sterimol/L: 19.145

Surface and Volume Properties
Accessible surface: 654.339	Positive charged surface: 525.192	Negative charged surface: 129.147	Volume: 378.25
Hydrophobic surface: 523.706	Hydrophilic surface: 130.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02265624
NCID-ZINC01616030