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MMsINC code: MMs03194224

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O(CC(O)C[NH2+]C1CCCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H25NO2/c22-19(14-21-18-8-4-5-9-18)15-23-20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-3,6-7,10-13,18-19,21-22H,4-5,8-9,14-15H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6911 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -4.35757	SlogP: 2.5993	Reactive groups: 0

Topological Properties
Globularity: 0.0209436	Sterimol/B1: 2.84753	Sterimol/B2: 3.3267	Sterimol/B3: 3.61759
Sterimol/B4: 4.51115	Sterimol/L: 21.4972

Surface and Volume Properties
Accessible surface: 634.5	Positive charged surface: 439.625	Negative charged surface: 190.184	Volume: 333.625
Hydrophobic surface: 577.401	Hydrophilic surface: 57.099

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:

MMs03194223
PUBCHEM-ZINC05051369