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MMsINC code: MMs01734569

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

O1CCc2cc(ccc12)C([NH3+])CCCc1ccccc1

InChI:

InChI=1/C18H21NO/c19-17(8-4-7-14-5-2-1-3-6-14)15-9-10-18-16(13-15)11-12-20-18/h1-3,5-6,9-10,13,17H,4,7-8,11-12,19H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8825 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -3.80602	SlogP: 3.02284	Reactive groups: 0

Topological Properties
Globularity: 0.0571305	Sterimol/B1: 3.55458	Sterimol/B2: 3.56096	Sterimol/B3: 3.57183
Sterimol/B4: 4.45786	Sterimol/L: 18.3041

Surface and Volume Properties
Accessible surface: 559.119	Positive charged surface: 387.854	Negative charged surface: 171.265	Volume: 291.875
Hydrophobic surface: 485.697	Hydrophilic surface: 73.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01734568
IBS-ZINC00296998