MMsINC Database Search


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MMsINC code: MMs02406680

Type: Ionized
Formula: C₁₆H₂₄NO₂+

SMILES:

O(C)c1cc2CCC([NH+]3CC(O)CCC3)Cc2cc1

InChI:

InChI=1/C16H23NO2/c1-19-16-7-5-12-9-14(6-4-13(12)10-16)17-8-2-3-15(18)11-17/h5,7,10,14-15,18H,2-4,6,8-9,11H2,1H3/p+1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7979 kcal/mol

Physical Properties
Molecular Weight: 262.373 g/mol	logS: -2.07927	SlogP: 0.59204	Reactive groups: 0

Topological Properties
Globularity: 0.0750981	Sterimol/B1: 3.29511	Sterimol/B2: 3.91801	Sterimol/B3: 3.98898
Sterimol/B4: 5.0977	Sterimol/L: 16.5505

Surface and Volume Properties
Accessible surface: 509.653	Positive charged surface: 404.662	Negative charged surface: 104.991	Volume: 276
Hydrophobic surface: 437.93	Hydrophilic surface: 71.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02406679
NCID-ZINC04792360