MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03071719

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)CC)C1CCCC1

InChI:

InChI=1/C17H19NO2/c1-2-11-7-8-15-13(9-11)14(17(19)20)10-16(18-15)12-5-3-4-6-12/h7-10,12H,2-6H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2728 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -4.83774	SlogP: 2.81827	Reactive groups: 0

Topological Properties
Globularity: 0.0583926	Sterimol/B1: 2.577	Sterimol/B2: 4.12615	Sterimol/B3: 4.65857
Sterimol/B4: 5.2696	Sterimol/L: 15.3898

Surface and Volume Properties
Accessible surface: 512.719	Positive charged surface: 317.097	Negative charged surface: 189.653	Volume: 269.5
Hydrophobic surface: 394.702	Hydrophilic surface: 118.017

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03071718
PUBCHEM-ZINC03757165