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MMsINC code: MMs02330157

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

O(C)c1ccc(cc1)C1[NH2+]CCCC1c1ccccc1

InChI:

InChI=1/C18H21NO/c1-20-16-11-9-15(10-12-16)18-17(8-5-13-19-18)14-6-3-2-4-7-14/h2-4,6-7,9-12,17-19H,5,8,13H2,1H3/p+1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8873 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -3.40768	SlogP: 2.9728	Reactive groups: 0

Topological Properties
Globularity: 0.218234	Sterimol/B1: 3.69495	Sterimol/B2: 3.90967	Sterimol/B3: 4.95363
Sterimol/B4: 7.06438	Sterimol/L: 13.3905

Surface and Volume Properties
Accessible surface: 518.261	Positive charged surface: 388.93	Negative charged surface: 129.33	Volume: 291.5
Hydrophobic surface: 466.801	Hydrophilic surface: 51.46

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02330156
NCID-ZINC01700402