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MMsINC code: MMs02345188

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

OC(C([NH+]1CCCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO/c20-18(16-11-5-2-6-12-16)17(19-13-7-8-14-19)15-9-3-1-4-10-15/h1-6,9-12,17-18,20H,7-8,13-14H2/p+1/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4925 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -3.34968	SlogP: 2.331	Reactive groups: 0

Topological Properties
Globularity: 0.178907	Sterimol/B1: 2.51829	Sterimol/B2: 3.53523	Sterimol/B3: 3.76568
Sterimol/B4: 8.20178	Sterimol/L: 13.4701

Surface and Volume Properties
Accessible surface: 514.621	Positive charged surface: 360.77	Negative charged surface: 153.851	Volume: 290.875
Hydrophobic surface: 468.472	Hydrophilic surface: 46.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02345187
NCID-ZINC01720212