MMsINC Database Search


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MMsINC code: MMs02494469

Type: Neutral
Formula: C₁₈H₂₂NO₂+

SMILES:

O1CC[N+](CC1(O)c1ccc(cc1)-c1ccccc1)(C)C

InChI:

InChI=1/C18H22NO2/c1-19(2)12-13-21-18(20,14-19)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,20H,12-14H2,1-2H3/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.867 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -3.69723	SlogP: 2.9168	Reactive groups: 0

Topological Properties
Globularity: 0.0663538	Sterimol/B1: 2.40821	Sterimol/B2: 3.36325	Sterimol/B3: 4.28865
Sterimol/B4: 4.95128	Sterimol/L: 16.3697

Surface and Volume Properties
Accessible surface: 518.029	Positive charged surface: 364.242	Negative charged surface: 143.832	Volume: 292.125
Hydrophobic surface: 448.054	Hydrophilic surface: 69.975

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

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Ions/Tautomers related molecules: no related molecules available.