MMsINC Database Search


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MMsINC code: MMs00464036

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)CN1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2)C1=O

InChI:

InChI=1/C22H21N3O3/c1-28-15-8-6-14(7-9-15)11-24-13-21(26)25-12-19-17(10-20(25)22(24)27)16-4-2-3-5-18(16)23-19/h2-9,20,23H,10-13H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.16 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.08541	SlogP: 3.00497	Reactive groups: 0

Topological Properties
Globularity: 0.0612048	Sterimol/B1: 2.22396	Sterimol/B2: 3.98498	Sterimol/B3: 4.7401
Sterimol/B4: 5.69454	Sterimol/L: 19.9053

Surface and Volume Properties
Accessible surface: 625.921	Positive charged surface: 415.877	Negative charged surface: 203.872	Volume: 354.75
Hydrophobic surface: 507.726	Hydrophilic surface: 118.195

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.