MMsINC Database Search


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MMsINC code: MMs01075455

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C(N1CCc2c1cccc2)CCC(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2444 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.42512	SlogP: 2.99457	Reactive groups: 0

Topological Properties
Globularity: 0.0193036	Sterimol/B1: 2.71685	Sterimol/B2: 2.74042	Sterimol/B3: 4.09039
Sterimol/B4: 5.83341	Sterimol/L: 16.643

Surface and Volume Properties
Accessible surface: 549.121	Positive charged surface: 344.877	Negative charged surface: 204.244	Volume: 288.75
Hydrophobic surface: 475.68	Hydrophilic surface: 73.441

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.