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MMsINC code: MMs00065217

Type: Ionized
Formula: C₁₆H₂₆NO+

SMILES:

OC1(CC([NH+](CC1C)C)C)Cc1ccc(cc1)C

InChI:

InChI=1/C16H25NO/c1-12-5-7-15(8-6-12)10-16(18)9-14(3)17(4)11-13(16)2/h5-8,13-14,18H,9-11H2,1-4H3/p+1/t13-,14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4338 kcal/mol

Physical Properties
Molecular Weight: 248.39 g/mol	logS: -2.64615	SlogP: 1.21159	Reactive groups: 0

Topological Properties
Globularity: 0.118673	Sterimol/B1: 3.31379	Sterimol/B2: 3.31668	Sterimol/B3: 3.9836
Sterimol/B4: 5.97119	Sterimol/L: 14.783

Surface and Volume Properties
Accessible surface: 493.241	Positive charged surface: 372.46	Negative charged surface: 120.78	Volume: 281.375
Hydrophobic surface: 413.132	Hydrophilic surface: 80.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00065216
ASINEX-ZINC00051421