MMsINC Database Search


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MMsINC code: MMs00376696

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(NCc1ccc(cc1)C)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C18H20N2O2/c1-13-3-7-15(8-4-13)11-19-17(21)18(22)20-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6549 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.41932	SlogP: 2.76884	Reactive groups: 0

Topological Properties
Globularity: 0.0333636	Sterimol/B1: 2.75637	Sterimol/B2: 3.61731	Sterimol/B3: 3.62323
Sterimol/B4: 4.24235	Sterimol/L: 20.7016

Surface and Volume Properties
Accessible surface: 611.383	Positive charged surface: 367.718	Negative charged surface: 243.665	Volume: 304.625
Hydrophobic surface: 496.517	Hydrophilic surface: 114.866

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.