MMsINC Database Search


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MMsINC code: MMs02801418

Type: Ionized
Formula: C₁₅H₂₀NO₂+

SMILES:

OC1(CC([NH+](CC1(O)C)C)c1ccccc1)C#C

InChI:

InChI=1/C15H19NO2/c1-4-15(18)10-13(12-8-6-5-7-9-12)16(3)11-14(15,2)17/h1,5-9,13,17-18H,10-11H2,2-3H3/p+1/t13-,14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7726 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -2.42333	SlogP: -0.143092	Reactive groups: 0

Topological Properties
Globularity: 0.202564	Sterimol/B1: 2.37641	Sterimol/B2: 4.64514	Sterimol/B3: 5.419
Sterimol/B4: 5.62014	Sterimol/L: 12.7184

Surface and Volume Properties
Accessible surface: 469.402	Positive charged surface: 304.726	Negative charged surface: 164.676	Volume: 261.375
Hydrophobic surface: 362.57	Hydrophilic surface: 106.832

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

MMs02801417
PUBCHEM-ZINC01408432