MMsINC Database Search


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MMsINC code: MMs00473184

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

OC(CNC(=O)C1NCc2c(C1)cccc2)c1ccccc1

InChI:

InChI=1/C18H20N2O2/c21-17(13-6-2-1-3-7-13)12-20-18(22)16-10-14-8-4-5-9-15(14)11-19-16/h1-9,16-17,19,21H,10-12H2,(H,20,22)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1145 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.04718	SlogP: 1.91257	Reactive groups: 0

Topological Properties
Globularity: 0.0317288	Sterimol/B1: 2.97303	Sterimol/B2: 4.02223	Sterimol/B3: 4.22192
Sterimol/B4: 4.28322	Sterimol/L: 18.6404

Surface and Volume Properties
Accessible surface: 566.531	Positive charged surface: 346.968	Negative charged surface: 219.563	Volume: 296.75
Hydrophobic surface: 459.012	Hydrophilic surface: 107.519

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.