MMsINC Database Search


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MMsINC code: MMs02252059

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)C(N\N=C(/C)\c1ccc(OC)cc1)=C

InChI:

InChI=1/C18H20N2O2/c1-13(15-5-9-17(21-3)10-6-15)19-20-14(2)16-7-11-18(22-4)12-8-16/h5-12,19H,1H2,2-4H3/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.357 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.91965	SlogP: 3.6883	Reactive groups: 1

Topological Properties
Globularity: 0.0310703	Sterimol/B1: 2.44236	Sterimol/B2: 2.53707	Sterimol/B3: 3.47511
Sterimol/B4: 9.50056	Sterimol/L: 14.4307

Surface and Volume Properties
Accessible surface: 568.631	Positive charged surface: 380.178	Negative charged surface: 188.453	Volume: 304.375
Hydrophobic surface: 499.184	Hydrophilic surface: 69.447

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.