MMsINC Database Search


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MMsINC code: MMs03002031

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(CCC)c1ccc(cc1)\C=N\NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O2/c1-3-12-22-17-10-6-15(7-11-17)13-19-20-18(21)16-8-4-14(2)5-9-16/h4-11,13H,3,12H2,1-2H3,(H,20,21)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2521 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.59143	SlogP: 3.54772	Reactive groups: 0

Topological Properties
Globularity: 0.00458477	Sterimol/B1: 2.37543	Sterimol/B2: 2.48276	Sterimol/B3: 2.51079
Sterimol/B4: 6.58302	Sterimol/L: 21.4223

Surface and Volume Properties
Accessible surface: 613.574	Positive charged surface: 381.65	Negative charged surface: 231.924	Volume: 304.25
Hydrophobic surface: 507.812	Hydrophilic surface: 105.762

Pharmacophoric Properties
Hydrogen bond donors: 1	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.