MMsINC Database Search


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MMsINC code: MMs02334135

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(NCC)c1ccccc1-c1ccccc1C(=O)NCC

InChI:

InChI=1/C18H20N2O2/c1-3-19-17(21)15-11-7-5-9-13(15)14-10-6-8-12-16(14)18(22)20-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3415 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.75794	SlogP: 2.853	Reactive groups: 0

Topological Properties
Globularity: 0.464512	Sterimol/B1: 2.28482	Sterimol/B2: 2.9805	Sterimol/B3: 5.97911
Sterimol/B4: 8.47229	Sterimol/L: 11.5474

Surface and Volume Properties
Accessible surface: 551.409	Positive charged surface: 366.407	Negative charged surface: 183.88	Volume: 299.125
Hydrophobic surface: 468.902	Hydrophilic surface: 82.507

Pharmacophoric Properties
Hydrogen bond donors: 2	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.