MMsINC Database Search


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MMsINC code: MMs01142793

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N\N=C\c1c(cc(cc1C)C)C

InChI:

InChI=1/C18H20N2O2/c1-12-8-13(2)17(14(3)9-12)11-19-20-18(21)15-6-5-7-16(10-15)22-4/h5-11H,1-4H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.681 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -5.01029	SlogP: 3.38436	Reactive groups: 0

Topological Properties
Globularity: 0.00666014	Sterimol/B1: 2.50552	Sterimol/B2: 2.53665	Sterimol/B3: 3.43907
Sterimol/B4: 5.79005	Sterimol/L: 19.1711

Surface and Volume Properties
Accessible surface: 574.48	Positive charged surface: 376.181	Negative charged surface: 198.299	Volume: 302.875
Hydrophobic surface: 502.657	Hydrophilic surface: 71.823

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.