MMsINC Database Search


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MMsINC code: MMs00463974

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1ccccc1CN1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2)C1=O

InChI:

InChI=1/C22H21N3O3/c1-28-20-9-5-2-6-14(20)11-24-13-21(26)25-12-18-16(10-19(25)22(24)27)15-7-3-4-8-17(15)23-18/h2-9,19,23H,10-13H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.854 kcal/mol

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

Topological Properties
Globularity: 0.0737685	Sterimol/B1: 2.20214	Sterimol/B2: 2.97698	Sterimol/B3: 4.79125
Sterimol/B4: 8.43522	Sterimol/L: 17.882

Surface and Volume Properties
Accessible surface: 612.677	Positive charged surface: 413.6	Negative charged surface: 193.494	Volume: 352.5
Hydrophobic surface: 512.75	Hydrophilic surface: 99.927

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.