MMsINC Database Search


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MMsINC code: MMs02054966

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(C)c1cc(N2CC(NC(=O)c3c4c(ccc3)cccc4)CC2=O)ccc1

InChI:

InChI=1/C22H20N2O3/c1-27-18-9-5-8-17(13-18)24-14-16(12-21(24)25)23-22(26)20-11-4-7-15-6-2-3-10-19(15)20/h2-11,13,16H,12,14H2,1H3,(H,23,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.936 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.38047	SlogP: 3.3837	Reactive groups: 0

Topological Properties
Globularity: 0.0562227	Sterimol/B1: 2.59468	Sterimol/B2: 3.64525	Sterimol/B3: 5.62048
Sterimol/B4: 6.45098	Sterimol/L: 19.3142

Surface and Volume Properties
Accessible surface: 621.7	Positive charged surface: 379.001	Negative charged surface: 232.633	Volume: 348.5
Hydrophobic surface: 551.398	Hydrophilic surface: 70.302

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.