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MMsINC code: MMs02438842

Type: Ionized
Formula: C₂₁H₂₆NO₂+

SMILES:

OC1(CC[NH+](CC1C(=O)c1ccc(cc1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H25NO2/c1-15-4-8-17(9-5-15)20(23)19-14-22(3)13-12-21(19,24)18-10-6-16(2)7-11-18/h4-11,19,24H,12-14H2,1-3H3/p+1/t19-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5774 kcal/mol

Physical Properties
Molecular Weight: 324.444 g/mol	logS: -4.18358	SlogP: 2.22004	Reactive groups: 0

Topological Properties
Globularity: 0.153624	Sterimol/B1: 2.20382	Sterimol/B2: 3.73209	Sterimol/B3: 3.74214
Sterimol/B4: 7.67364	Sterimol/L: 13.9809

Surface and Volume Properties
Accessible surface: 551.839	Positive charged surface: 408.834	Negative charged surface: 143.005	Volume: 341.25
Hydrophobic surface: 471.393	Hydrophilic surface: 80.446

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:

MMs02438841
NCID-ZINC05085453