MMsINC Database Search


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MMsINC code: MMs02843217

Type: Neutral
Formula: C₂₀H₂₄NO₂+

SMILES:

Oc1c-2c(CC3[N+](CCc4c3c-2ccc4)(CCC)C)ccc1O

InChI:

InChI=1/C20H23NO2/c1-3-10-21(2)11-9-13-5-4-6-15-18(13)16(21)12-14-7-8-17(22)20(23)19(14)15/h4-8,16H,3,9-12H2,1-2H3,(H-,22,23)/p+1/t16-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.747 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -3.72515	SlogP: 3.87014	Reactive groups: 0

Topological Properties
Globularity: 0.0698817	Sterimol/B1: 3.15264	Sterimol/B2: 3.35008	Sterimol/B3: 3.69295
Sterimol/B4: 7.97673	Sterimol/L: 14.8906

Surface and Volume Properties
Accessible surface: 524.483	Positive charged surface: 365.739	Negative charged surface: 150.248	Volume: 310.25
Hydrophobic surface: 401.524	Hydrophilic surface: 122.959

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.