MMsINC Database Search


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MMsINC code: MMs03194041

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(cc1)CC)c1cc(NC(=O)C)c(cc1)C

InChI:

InChI=1/C18H20N2O2/c1-4-14-6-9-16(10-7-14)20-18(22)15-8-5-12(2)17(11-15)19-13(3)21/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)=84.9803 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.71393	SlogP: 3.76809	Reactive groups: 0

Topological Properties
Globularity: 0.0230023	Sterimol/B1: 2.38157	Sterimol/B2: 3.92554	Sterimol/B3: 4.66092
Sterimol/B4: 5.32703	Sterimol/L: 17.9727

Surface and Volume Properties
Accessible surface: 579.978	Positive charged surface: 349.863	Negative charged surface: 230.115	Volume: 300.125
Hydrophobic surface: 472.949	Hydrophilic surface: 107.029

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.