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MMsINC code: MMs02380943

Type: Ionized
Formula: C₁₆H₂₄NO+

SMILES:

Oc1cc2c(CC3[NH+](CCC2(C)C3CC)C)cc1

InChI:

InChI=1/C16H23NO/c1-4-13-15-9-11-5-6-12(18)10-14(11)16(13,2)7-8-17(15)3/h5-6,10,13,15,18H,4,7-9H2,1-3H3/p+1/t13-,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1035 kcal/mol

Physical Properties
Molecular Weight: 246.374 g/mol	logS: -2.77448	SlogP: 1.51917	Reactive groups: 0

Topological Properties
Globularity: 0.278319	Sterimol/B1: 2.53484	Sterimol/B2: 3.54929	Sterimol/B3: 5.68232
Sterimol/B4: 5.87689	Sterimol/L: 12.6876

Surface and Volume Properties
Accessible surface: 458.988	Positive charged surface: 349.054	Negative charged surface: 109.934	Volume: 266.625
Hydrophobic surface: 347.931	Hydrophilic surface: 111.057

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:

MMs02380942
NCID-ZINC03650581