MMsINC Database Search


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MMsINC code: MMs00606924

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C1N(C2CCCCC2)C(=O)c2c1cc(N)cc2

InChI:

InChI=1/C14H16N2O2/c15-9-6-7-11-12(8-9)14(18)16(13(11)17)10-4-2-1-3-5-10/h6-8,10H,1-5,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7668 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -3.12675	SlogP: 2.1975	Reactive groups: 0

Topological Properties
Globularity: 0.0742553	Sterimol/B1: 3.02137	Sterimol/B2: 3.62276	Sterimol/B3: 3.62587
Sterimol/B4: 5.40365	Sterimol/L: 14.7517

Surface and Volume Properties
Accessible surface: 453.524	Positive charged surface: 304.066	Negative charged surface: 149.458	Volume: 233.5
Hydrophobic surface: 326.043	Hydrophilic surface: 127.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.