MMsINC Database Search


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MMsINC code: MMs00090214

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

Oc1ccccc1C(=O)NNC=1CC(CC(=O)C=1)(C)C

InChI:

InChI=1/C15H18N2O3/c1-15(2)8-10(7-11(18)9-15)16-17-14(20)12-5-3-4-6-13(12)19/h3-7,16,19H,8-9H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4353 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.91396	SlogP: 1.8996	Reactive groups: 1

Topological Properties
Globularity: 0.0389694	Sterimol/B1: 1.99569	Sterimol/B2: 4.27585	Sterimol/B3: 4.73956
Sterimol/B4: 4.76949	Sterimol/L: 15.7787

Surface and Volume Properties
Accessible surface: 507.416	Positive charged surface: 294.228	Negative charged surface: 213.189	Volume: 263.375
Hydrophobic surface: 331.221	Hydrophilic surface: 176.195

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.