MMsINC Database Search


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MMsINC code: MMs02521717

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C(N1CCCC1)c1cc(NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C18H18N2O2/c21-17(14-7-2-1-3-8-14)19-16-10-6-9-15(13-16)18(22)20-11-4-5-12-20/h1-3,6-10,13H,4-5,11-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9846 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.94739	SlogP: 3.1749	Reactive groups: 0

Topological Properties
Globularity: 0.0308657	Sterimol/B1: 3.0247	Sterimol/B2: 3.31913	Sterimol/B3: 3.38492
Sterimol/B4: 5.84427	Sterimol/L: 17.4535

Surface and Volume Properties
Accessible surface: 549.15	Positive charged surface: 340.502	Negative charged surface: 208.648	Volume: 290.75
Hydrophobic surface: 475.834	Hydrophilic surface: 73.316

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.