MMsINC Database Search


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MMsINC code: MMs00731848

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1cc(NC(=O)Cn2c3c(cccc3)c(C(=O)C)c2C)ccc1

InChI:

InChI=1/C20H20N2O3/c1-13-20(14(2)23)17-9-4-5-10-18(17)22(13)12-19(24)21-15-7-6-8-16(11-15)25-3/h4-11H,12H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8796 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.24126	SlogP: 4.06602	Reactive groups: 0

Topological Properties
Globularity: 0.105707	Sterimol/B1: 2.25068	Sterimol/B2: 2.95738	Sterimol/B3: 5.05764
Sterimol/B4: 8.41168	Sterimol/L: 16.9604

Surface and Volume Properties
Accessible surface: 606.197	Positive charged surface: 371.187	Negative charged surface: 230.821	Volume: 331.75
Hydrophobic surface: 525.133	Hydrophilic surface: 81.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.