MMsINC Database Search


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MMsINC code: MMs00781854

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1cc(cc(c1)C)C)c1ccc(NC(=O)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1308 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.71393	SlogP: 3.90424	Reactive groups: 0

Topological Properties
Globularity: 0.0255257	Sterimol/B1: 2.47049	Sterimol/B2: 3.85272	Sterimol/B3: 4.13735
Sterimol/B4: 5.48156	Sterimol/L: 18.3727

Surface and Volume Properties
Accessible surface: 587.991	Positive charged surface: 368.198	Negative charged surface: 219.793	Volume: 299.75
Hydrophobic surface: 485.181	Hydrophilic surface: 102.81

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.