MMsINC Database Search


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MMsINC code: MMs02695788

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)NNC(=O)c1cc(ccc1)C

InChI:

InChI=1/C18H18N2O3/c1-13-4-3-5-15(12-13)18(22)20-19-17(21)11-8-14-6-9-16(23-2)10-7-14/h3-12H,1-2H3,(H,19,21)(H,20,22)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9162 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.61352	SlogP: 2.47802	Reactive groups: 0

Topological Properties
Globularity: 0.00241622	Sterimol/B1: 2.376	Sterimol/B2: 2.38696	Sterimol/B3: 2.51225
Sterimol/B4: 6.04784	Sterimol/L: 21.0732

Surface and Volume Properties
Accessible surface: 597.75	Positive charged surface: 344.512	Negative charged surface: 253.238	Volume: 305.25
Hydrophobic surface: 482.664	Hydrophilic surface: 115.086

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: no related molecules available.