MMsINC Database Search


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MMsINC code: MMs00175826

Type: Neutral
Formula: C₂₃H₂₉N₃O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1ccccc1N1CCN(CC1)C(=O)C(C)C

InChI:

InChI=1/C23H29N3O4/c1-16(2)23(28)26-13-11-25(12-14-26)19-8-6-5-7-18(19)24-22(27)17-9-10-20(29-3)21(15-17)30-4/h5-10,15-16H,11-14H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.076 kcal/mol

Physical Properties
Molecular Weight: 411.502 g/mol	logS: -4.00936	SlogP: 3.2607	Reactive groups: 0

Topological Properties
Globularity: 0.0826221	Sterimol/B1: 3.42003	Sterimol/B2: 3.53694	Sterimol/B3: 4.62064
Sterimol/B4: 10.5863	Sterimol/L: 17.9116

Surface and Volume Properties
Accessible surface: 709.197	Positive charged surface: 519.028	Negative charged surface: 190.169	Volume: 406.125
Hydrophobic surface: 586.802	Hydrophilic surface: 122.395

Pharmacophoric Properties
Hydrogen bond donors: 1	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.