MMsINC Database Search


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MMsINC code: MMs00228759

Type: Ionized
Formula: C₁₆H₂₄NO₂+

SMILES:

O(C(=O)CC)C1(CC[NH+](CC1C)C)c1ccccc1

InChI:

InChI=1/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/p+1/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1899 kcal/mol

Physical Properties
Molecular Weight: 262.373 g/mol	logS: -2.60339	SlogP: 1.7011	Reactive groups: 1

Topological Properties
Globularity: 0.276509	Sterimol/B1: 2.37617	Sterimol/B2: 3.49325	Sterimol/B3: 4.80915
Sterimol/B4: 9.15623	Sterimol/L: 13.0566

Surface and Volume Properties
Accessible surface: 500.28	Positive charged surface: 371.929	Negative charged surface: 128.35	Volume: 286.25
Hydrophobic surface: 405.167	Hydrophilic surface: 95.113

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:

MMs00228758
ASINEX-ZINC01087483