MMsINC Database Search


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MMsINC code: MMs01147712

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O(\C(=N/C(=O)c1ccccc1C)\NC1CC1)CC

InChI:

InChI=1/C14H18N2O2/c1-3-18-14(15-11-8-9-11)16-13(17)12-7-5-4-6-10(12)2/h4-7,11H,3,8-9H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8094 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -3.44342	SlogP: 2.27972	Reactive groups: 0

Topological Properties
Globularity: 0.139431	Sterimol/B1: 2.54931	Sterimol/B2: 3.42953	Sterimol/B3: 4.15962
Sterimol/B4: 8.25954	Sterimol/L: 12.8164

Surface and Volume Properties
Accessible surface: 518.247	Positive charged surface: 339.725	Negative charged surface: 178.522	Volume: 254.875
Hydrophobic surface: 415.004	Hydrophilic surface: 103.243

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.