MMsINC Database Search


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MMsINC code: MMs01219796

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

OC(=O)c1c(n(nc1CC)-c1ccccc1)CC

InChI:

InChI=1/C14H16N2O2/c1-3-11-13(14(17)18)12(4-2)16(15-11)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8266 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.53851	SlogP: 2.69524	Reactive groups: 0

Topological Properties
Globularity: 0.115149	Sterimol/B1: 2.11825	Sterimol/B2: 2.67091	Sterimol/B3: 3.91603
Sterimol/B4: 6.81658	Sterimol/L: 13.1103

Surface and Volume Properties
Accessible surface: 475.533	Positive charged surface: 291.318	Negative charged surface: 184.215	Volume: 246
Hydrophobic surface: 340.136	Hydrophilic surface: 135.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01219797
COMGENEX-ZINC06873009