MMsINC Database Search


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MMsINC code: MMs03706226

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

Oc1ccccc1\C=N\c1cc(NC(=O)CCCC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4846 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.38933	SlogP: 4.2715	Reactive groups: 0

Topological Properties
Globularity: 0.0389937	Sterimol/B1: 2.19932	Sterimol/B2: 2.84979	Sterimol/B3: 4.08077
Sterimol/B4: 9.16617	Sterimol/L: 17.3367

Surface and Volume Properties
Accessible surface: 591.647	Positive charged surface: 392.815	Negative charged surface: 198.832	Volume: 305.625
Hydrophobic surface: 473.863	Hydrophilic surface: 117.784

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.