MMsINC Database Search


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MMsINC code: MMs02158482

Type: Ionized
Formula: C₁₃H₁₈NO₂-

SMILES:

O=C([O-])c1ccc(NCCCCCC)cc1

InChI:

InChI=1/C13H19NO2/c1-2-3-4-5-10-14-12-8-6-11(7-9-12)13(15)16/h6-9,14H,2-5,10H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9578 kcal/mol

Physical Properties
Molecular Weight: 220.292 g/mol	logS: -3.48583	SlogP: 2.0423	Reactive groups: 0

Topological Properties
Globularity: 0.0148668	Sterimol/B1: 2.37203	Sterimol/B2: 2.37644	Sterimol/B3: 3.83728
Sterimol/B4: 3.86539	Sterimol/L: 17.9864

Surface and Volume Properties
Accessible surface: 487.439	Positive charged surface: 315.493	Negative charged surface: 171.946	Volume: 233.875
Hydrophobic surface: 358.059	Hydrophilic surface: 129.38

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

MMs02158481
MAYBRIDGE-ZINC02145700