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MMsINC code: MMs03406962

Type: Ionized
Formula: C₂₀H₂₄NO₂+

SMILES:

O(C)c1c-2c(CC3[NH+](CCc4c3c-2ccc4)CCC)ccc1O

InChI:

InChI=1/C20H23NO2/c1-3-10-21-11-9-13-5-4-6-15-18(13)16(21)12-14-7-8-17(22)20(23-2)19(14)15/h4-8,16,22H,3,9-12H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9798 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -4.24347	SlogP: 2.61144	Reactive groups: 0

Topological Properties
Globularity: 0.0828224	Sterimol/B1: 3.29054	Sterimol/B2: 3.76727	Sterimol/B3: 3.83967
Sterimol/B4: 7.92685	Sterimol/L: 14.7195

Surface and Volume Properties
Accessible surface: 556.285	Positive charged surface: 399.653	Negative charged surface: 152.38	Volume: 320.375
Hydrophobic surface: 476.131	Hydrophilic surface: 80.154

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:

MMs03406961
PUBCHEM-ZINC05833978