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MMsINC code: MMs00727816

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)N1CCN(CC1)C\C=C/c1ccccc1)C

InChI:

InChI=1/C22H25N3O3/c1-28-21(26)19-11-5-6-12-20(19)23-22(27)25-16-14-24(15-17-25)13-7-10-18-8-3-2-4-9-18/h2-12H,13-17H2,1H3,(H,23,27)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.622 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.02438	SlogP: 3.3361	Reactive groups: 0

Topological Properties
Globularity: 0.154278	Sterimol/B1: 2.02639	Sterimol/B2: 4.47071	Sterimol/B3: 5.61671
Sterimol/B4: 8.59431	Sterimol/L: 16.215

Surface and Volume Properties
Accessible surface: 675.661	Positive charged surface: 479.43	Negative charged surface: 196.231	Volume: 375.375
Hydrophobic surface: 607.041	Hydrophilic surface: 68.62

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

MMs00727817
CHEMBRIDGE-ZINC02857737