MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02962736

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)NN\C(=C/CCC)\c1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-2-3-9-17(14-7-5-4-6-8-14)19-20-18(22)15-10-12-16(21)13-11-15/h4-13,19,21H,2-3H2,1H3,(H,20,22)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7762 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.24342	SlogP: 3.4678	Reactive groups: 0

Topological Properties
Globularity: 0.0351769	Sterimol/B1: 2.26796	Sterimol/B2: 2.50886	Sterimol/B3: 3.5063
Sterimol/B4: 9.52195	Sterimol/L: 16.118

Surface and Volume Properties
Accessible surface: 575.203	Positive charged surface: 343.833	Negative charged surface: 231.37	Volume: 301.5
Hydrophobic surface: 442.466	Hydrophilic surface: 132.737

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.