MMsINC Database Search


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MMsINC code: MMs02641011

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O1C=C(C[NH+](CC(C)=C)CC)C(=O)c2cc(ccc12)C

InChI:

InChI=1/C17H21NO2/c1-5-18(9-12(2)3)10-14-11-20-16-7-6-13(4)8-15(16)17(14)19/h6-8,11H,2,5,9-10H2,1,3-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2308 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.67919	SlogP: 1.93492	Reactive groups: 1

Topological Properties
Globularity: 0.0716466	Sterimol/B1: 2.55445	Sterimol/B2: 3.05969	Sterimol/B3: 5.04358
Sterimol/B4: 6.85917	Sterimol/L: 15.0877

Surface and Volume Properties
Accessible surface: 529.911	Positive charged surface: 341.512	Negative charged surface: 188.398	Volume: 292
Hydrophobic surface: 448.283	Hydrophilic surface: 81.628

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

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:

MMs02641010
PUBCHEM-ZINC00216772