MMsINC Database Search


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MMsINC code: MMs00767612

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

Oc1ccccc1C1N(N=C(C1)c1ccccc1)C(=O)CC

InChI:

InChI=1/C18H18N2O2/c1-2-18(22)20-16(14-10-6-7-11-17(14)21)12-15(19-20)13-8-4-3-5-9-13/h3-11,16,21H,2,12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5162 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.6089	SlogP: 3.5754	Reactive groups: 0

Topological Properties
Globularity: 0.121635	Sterimol/B1: 2.49397	Sterimol/B2: 3.34522	Sterimol/B3: 4.57735
Sterimol/B4: 9.48753	Sterimol/L: 13.994

Surface and Volume Properties
Accessible surface: 550.871	Positive charged surface: 336.052	Negative charged surface: 214.819	Volume: 295.75
Hydrophobic surface: 455.811	Hydrophilic surface: 95.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.