MMsINC Database Search


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MMsINC code: MMs00140770

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C(C)c1c2c(n(c1)CC(=O)NCCc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4609 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.883	SlogP: 3.46917	Reactive groups: 0

Topological Properties
Globularity: 0.0626022	Sterimol/B1: 2.00233	Sterimol/B2: 2.98246	Sterimol/B3: 4.35761
Sterimol/B4: 9.04175	Sterimol/L: 17.2839

Surface and Volume Properties
Accessible surface: 606.417	Positive charged surface: 357.169	Negative charged surface: 243.381	Volume: 323.625
Hydrophobic surface: 520.607	Hydrophilic surface: 85.81

Pharmacophoric Properties
Hydrogen bond donors: 1	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.