MMsINC Database Search


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MMsINC code: MMs01210373

Type: Ionized
Formula: C₁₆H₁₇N₂O₂-

SMILES:

O=C([O-])c1c(nn(c1C(C)C)-c1ccccc1)C1CC1

InChI:

InChI=1/C16H18N2O2/c1-10(2)15-13(16(19)20)14(11-8-9-11)17-18(15)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9021 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -3.10046	SlogP: 2.2366	Reactive groups: 0

Topological Properties
Globularity: 0.122828	Sterimol/B1: 2.33823	Sterimol/B2: 2.44429	Sterimol/B3: 4.73379
Sterimol/B4: 8.19403	Sterimol/L: 13.2672

Surface and Volume Properties
Accessible surface: 498.828	Positive charged surface: 281.595	Negative charged surface: 217.232	Volume: 272.75
Hydrophobic surface: 359.357	Hydrophilic surface: 139.471

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

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Parent related molecule:

MMs01210372
COMGENEX-ZINC06801051