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MMsINC code: MMs03027060

Type: Ionized
Formula: C₂₁H₂₆NO₂+

SMILES:

O(C)c1ccc2c(C=Cc3c(cccc3)C2O)c1C[NH+](CC)CC

InChI:

InChI=1/C21H25NO2/c1-4-22(5-2)14-19-17-11-10-15-8-6-7-9-16(15)21(23)18(17)12-13-20(19)24-3/h6-13,21,23H,4-5,14H2,1-3H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6256 kcal/mol

Physical Properties
Molecular Weight: 324.444 g/mol	logS: -4.07744	SlogP: 3.0473	Reactive groups: 0

Topological Properties
Globularity: 0.164497	Sterimol/B1: 2.57166	Sterimol/B2: 4.10145	Sterimol/B3: 5.42009
Sterimol/B4: 6.27716	Sterimol/L: 14.7526

Surface and Volume Properties
Accessible surface: 586.742	Positive charged surface: 411.09	Negative charged surface: 175.652	Volume: 344.75
Hydrophobic surface: 493.49	Hydrophilic surface: 93.252

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:

MMs03027059
PUBCHEM-ZINC03629909