MMsINC Database Search


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MMsINC code: MMs01188217

Type: Ionized
Formula: C₁₆H₁₉N₂O₂-

SMILES:

O=C([O-])c1c(n(nc1CCC)-c1ccccc1C)CC

InChI:

InChI=1/C16H20N2O2/c1-4-8-12-15(16(19)20)13(5-2)18(17-12)14-10-7-6-9-11(14)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3242 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -3.47465	SlogP: 2.05906	Reactive groups: 0

Topological Properties
Globularity: 0.117059	Sterimol/B1: 3.12503	Sterimol/B2: 3.18532	Sterimol/B3: 3.81824
Sterimol/B4: 7.06087	Sterimol/L: 14.127

Surface and Volume Properties
Accessible surface: 515.469	Positive charged surface: 323.153	Negative charged surface: 192.316	Volume: 280.25
Hydrophobic surface: 402.225	Hydrophilic surface: 113.244

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:

MMs01188216
COMGENEX-ZINC06696450