MMsINC Database Search


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MMsINC code: MMs02741865

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)NCc1cccnc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9576 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.5615	SlogP: 3.60392	Reactive groups: 0

Topological Properties
Globularity: 0.0170332	Sterimol/B1: 3.45956	Sterimol/B2: 3.64402	Sterimol/B3: 4.37359
Sterimol/B4: 6.72219	Sterimol/L: 21.5875

Surface and Volume Properties
Accessible surface: 696.352	Positive charged surface: 439.983	Negative charged surface: 256.369	Volume: 366.75
Hydrophobic surface: 578.236	Hydrophilic surface: 118.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.