MMsINC Database Search


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MMsINC code: MMs01424219

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(CC(=O)NCCCc1ccccc1)c1cc(ccc1)C#N

InChI:

InChI=1/C18H18N2O2/c19-13-16-8-4-10-17(12-16)22-14-18(21)20-11-5-9-15-6-2-1-3-7-15/h1-4,6-8,10,12H,5,9,11,14H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6591 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.9899	SlogP: 2.68605	Reactive groups: 0

Topological Properties
Globularity: 0.0280491	Sterimol/B1: 3.29759	Sterimol/B2: 3.61712	Sterimol/B3: 3.61932
Sterimol/B4: 5.00717	Sterimol/L: 20.9524

Surface and Volume Properties
Accessible surface: 598.528	Positive charged surface: 354.817	Negative charged surface: 243.711	Volume: 298.25
Hydrophobic surface: 460.426	Hydrophilic surface: 138.102

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.