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MMsINC code: MMs01114961

Type: Ionized
Formula: C₂₃H₃₂NO₂+

SMILES:

O(CCC)c1ccc(cc1)C(O)(CC[NH+]1CCCCC1)c1ccccc1

InChI:

InChI=1/C23H31NO2/c1-2-19-26-22-13-11-21(12-14-22)23(25,20-9-5-3-6-10-20)15-18-24-16-7-4-8-17-24/h3,5-6,9-14,25H,2,4,7-8,15-19H2,1H3/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.281 kcal/mol

Physical Properties
Molecular Weight: 354.514 g/mol	logS: -4.33258	SlogP: 3.4817	Reactive groups: 0

Topological Properties
Globularity: 0.0808261	Sterimol/B1: 2.71268	Sterimol/B2: 4.10938	Sterimol/B3: 4.66124
Sterimol/B4: 9.12388	Sterimol/L: 18.9551

Surface and Volume Properties
Accessible surface: 685.285	Positive charged surface: 506.501	Negative charged surface: 178.784	Volume: 385.625
Hydrophobic surface: 613.983	Hydrophilic surface: 71.302

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:

MMs01114960
CHEMSTAR-ZINC04525377