MMsINC Database Search


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MMsINC code: MMs00066931

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C(N1CCc2c(C1)cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H18N2O2/c1-13(21)19-17-8-6-15(7-9-17)18(22)20-11-10-14-4-2-3-5-16(14)12-20/h2-9H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7457 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.58624	SlogP: 3.10987	Reactive groups: 0

Topological Properties
Globularity: 0.0611356	Sterimol/B1: 3.32364	Sterimol/B2: 3.61961	Sterimol/B3: 4.14891
Sterimol/B4: 6.38003	Sterimol/L: 15.8748

Surface and Volume Properties
Accessible surface: 536.264	Positive charged surface: 331.066	Negative charged surface: 205.197	Volume: 287
Hydrophobic surface: 452.324	Hydrophilic surface: 83.94

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.