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MMsINC code: MMs02404868

Type: Ionized
Formula: C₂₂H₃₂NO₂+

SMILES:

O(C)c1ccc(cc1)C([NH2+]C(C(O)CCC)CC)Cc1ccccc1

InChI:

InChI=1/C22H31NO2/c1-4-9-22(24)20(5-2)23-21(16-17-10-7-6-8-11-17)18-12-14-19(25-3)15-13-18/h6-8,10-15,20-24H,4-5,9,16H2,1-3H3/p+1/t20-,21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6783 kcal/mol

Physical Properties
Molecular Weight: 342.503 g/mol	logS: -4.35138	SlogP: 3.57747	Reactive groups: 0

Topological Properties
Globularity: 0.227837	Sterimol/B1: 2.03761	Sterimol/B2: 3.82782	Sterimol/B3: 5.99756
Sterimol/B4: 11.4525	Sterimol/L: 15.1779

Surface and Volume Properties
Accessible surface: 645.399	Positive charged surface: 461.04	Negative charged surface: 184.36	Volume: 379.625
Hydrophobic surface: 570.82	Hydrophilic surface: 74.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02404867
NCID-ZINC04777654