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MMsINC code: MMs02963748

Type: Ionized
Formula: C₂₃H₂₉N₂O₃+

SMILES:

O(C)c1cc2c(n(CCC[NH+](C)C)c(C(OCC)=O)c2-c2ccccc2)cc1

InChI:

InChI=1/C23H28N2O3/c1-5-28-23(26)22-21(17-10-7-6-8-11-17)19-16-18(27-4)12-13-20(19)25(22)15-9-14-24(2)3/h6-8,10-13,16H,5,9,14-15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1949 kcal/mol

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -4.98268	SlogP: 3.2946	Reactive groups: 0

Topological Properties
Globularity: 0.0812264	Sterimol/B1: 2.5129	Sterimol/B2: 3.70501	Sterimol/B3: 4.00526
Sterimol/B4: 10.3788	Sterimol/L: 15.4013

Surface and Volume Properties
Accessible surface: 675.211	Positive charged surface: 511.684	Negative charged surface: 159.793	Volume: 396.375
Hydrophobic surface: 571.704	Hydrophilic surface: 103.507

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

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:

MMs02963747
PUBCHEM-ZINC02941566