MMsINC Database Search


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MMsINC code: MMs02713208

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

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

InChI:

InChI=1/C20H20N2O3/c1-25-20(24)17-13-22(18-10-6-5-9-16(17)18)14-19(23)21-12-11-15-7-3-2-4-8-15/h2-10,13H,11-12,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3608 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.95246	SlogP: 3.05317	Reactive groups: 0

Topological Properties
Globularity: 0.0606858	Sterimol/B1: 2.51342	Sterimol/B2: 3.06881	Sterimol/B3: 4.52472
Sterimol/B4: 9.61512	Sterimol/L: 18.1837

Surface and Volume Properties
Accessible surface: 636.677	Positive charged surface: 404.532	Negative charged surface: 226.169	Volume: 333.375
Hydrophobic surface: 544.302	Hydrophilic surface: 92.375

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.