MMsINC Database Search


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MMsINC code: MMs02311204

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C)C(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-13-8-10-16(11-9-13)20-18(22)17(19-14(2)21)12-15-6-4-3-5-7-15/h3-11,17H,12H2,1-2H3,(H,19,21)(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6527 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.07019	SlogP: 2.68089	Reactive groups: 0

Topological Properties
Globularity: 0.0339594	Sterimol/B1: 2.59698	Sterimol/B2: 3.35166	Sterimol/B3: 4.82626
Sterimol/B4: 5.94759	Sterimol/L: 17.0949

Surface and Volume Properties
Accessible surface: 570.796	Positive charged surface: 336.556	Negative charged surface: 234.24	Volume: 300.625
Hydrophobic surface: 506.15	Hydrophilic surface: 64.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.