MMsINC Database Search


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MMsINC code: MMs00419729

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)N1CCc2c1cccc2)c1ccccc1C

InChI:

InChI=1/C20H20N2O2/c1-14-6-2-4-8-17(14)22-13-16(12-19(22)23)20(24)21-11-10-15-7-3-5-9-18(15)21/h2-9,16H,10-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.186 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.503	SlogP: 2.93719	Reactive groups: 0

Topological Properties
Globularity: 0.0404562	Sterimol/B1: 2.62704	Sterimol/B2: 2.70364	Sterimol/B3: 4.55684
Sterimol/B4: 6.78829	Sterimol/L: 16.2932

Surface and Volume Properties
Accessible surface: 567.048	Positive charged surface: 346.812	Negative charged surface: 220.235	Volume: 319.375
Hydrophobic surface: 522.718	Hydrophilic surface: 44.33

Pharmacophoric Properties
Hydrogen bond donors: 0	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.