MMsINC Database Search


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MMsINC code: MMs00583549

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(N(CC)c1ccccc1C)c1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.792 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.94601	SlogP: 3.62012	Reactive groups: 0

Topological Properties
Globularity: 0.141428	Sterimol/B1: 3.85274	Sterimol/B2: 4.02496	Sterimol/B3: 4.16734
Sterimol/B4: 6.51607	Sterimol/L: 15.0889

Surface and Volume Properties
Accessible surface: 528.208	Positive charged surface: 334.529	Negative charged surface: 193.68	Volume: 299.75
Hydrophobic surface: 433.651	Hydrophilic surface: 94.557

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.