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MMsINC code: MMs00790620

Type: Ionized
Formula: C₂₁H₂₆NO₂+

SMILES:

OC(CC1[NH+](C)C(CCC1)C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NO2/c1-22-18(15-20(23)16-9-4-2-5-10-16)13-8-14-19(22)21(24)17-11-6-3-7-12-17/h2-7,9-12,18-20,23H,8,13-15H2,1H3/p+1/t18-,19+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8758 kcal/mol

Physical Properties
Molecular Weight: 324.444 g/mol	logS: -4.08457	SlogP: 2.5243	Reactive groups: 0

Topological Properties
Globularity: 0.0640834	Sterimol/B1: 2.1764	Sterimol/B2: 2.9999	Sterimol/B3: 3.99197
Sterimol/B4: 6.75213	Sterimol/L: 18.9612

Surface and Volume Properties
Accessible surface: 607.862	Positive charged surface: 396.524	Negative charged surface: 211.338	Volume: 344.25
Hydrophobic surface: 529.357	Hydrophilic surface: 78.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00790619
CHEMBRIDGE-ZINC04815481