MMsINC Database Search


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MMsINC code: MMs03098841

Type: Ionized
Formula: C₁₄H₂₀NO₂-

SMILES:

O=C([O-])C(N)c1ccc(cc1)CCCCCC

InChI:

InChI=1/C14H21NO2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(15)14(16)17/h7-10,13H,2-6,15H2,1H3,(H,16,17)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0951 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -4.35611	SlogP: 1.65457	Reactive groups: 0

Topological Properties
Globularity: 0.0592633	Sterimol/B1: 2.64604	Sterimol/B2: 3.51905	Sterimol/B3: 3.87336
Sterimol/B4: 4.86896	Sterimol/L: 17.2786

Surface and Volume Properties
Accessible surface: 509.132	Positive charged surface: 327.727	Negative charged surface: 181.405	Volume: 250.625
Hydrophobic surface: 354.238	Hydrophilic surface: 154.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03098840
PUBCHEM-ZINC04202491