MMsINC Database Search


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MMsINC code: MMs02849577

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

O(C(c1ccccc1C)c1ccccc1)CC[N+]([O-])(C)C

InChI:

InChI=1/C18H23NO2/c1-15-9-7-8-12-17(15)18(16-10-5-4-6-11-16)21-14-13-19(2,3)20/h4-12,18H,13-14H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.219 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -3.97408	SlogP: 3.77072	Reactive groups: 0

Topological Properties
Globularity: 0.225166	Sterimol/B1: 2.1162	Sterimol/B2: 4.5948	Sterimol/B3: 6.16189
Sterimol/B4: 7.00501	Sterimol/L: 12.5586

Surface and Volume Properties
Accessible surface: 538.219	Positive charged surface: 371.51	Negative charged surface: 166.709	Volume: 303.125
Hydrophobic surface: 524.542	Hydrophilic surface: 13.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.