MMsINC Database Search


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MMsINC code: MMs01050120

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1ccccc1NC(=O)C(N1Cc2c(cccc2)C1=O)C(C)C

InChI:

InChI=1/C20H22N2O3/c1-13(2)18(19(23)21-16-10-6-7-11-17(16)25-3)22-12-14-8-4-5-9-15(14)20(22)24/h4-11,13,18H,12H2,1-3H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.625 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.32498	SlogP: 3.5807	Reactive groups: 0

Topological Properties
Globularity: 0.107323	Sterimol/B1: 2.20369	Sterimol/B2: 2.6059	Sterimol/B3: 5.20094
Sterimol/B4: 8.05731	Sterimol/L: 16.4092

Surface and Volume Properties
Accessible surface: 606.424	Positive charged surface: 389.403	Negative charged surface: 217.021	Volume: 333.375
Hydrophobic surface: 522.562	Hydrophilic surface: 83.862

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