MMsINC Database Search


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MMsINC code: MMs02885754

Type: Neutral
Formula: C₂₄H₂₇N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)N\C(=C\c1c2c(n(c1)C)cccc2)\C(=O)N(CC)CC

InChI:

InChI=1/C24H27N3O3/c1-5-27(6-2)24(29)21(25-23(28)17-11-13-19(30-4)14-12-17)15-18-16-26(3)22-10-8-7-9-20(18)22/h7-16H,5-6H2,1-4H3,(H,25,28)/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.055 kcal/mol

Physical Properties
Molecular Weight: 405.498 g/mol	logS: -4.82557	SlogP: 4.1854	Reactive groups: 0

Topological Properties
Globularity: 0.131766	Sterimol/B1: 2.47543	Sterimol/B2: 4.2833	Sterimol/B3: 6.58741
Sterimol/B4: 10.5156	Sterimol/L: 16.2121

Surface and Volume Properties
Accessible surface: 694.681	Positive charged surface: 454.806	Negative charged surface: 234.259	Volume: 407.375
Hydrophobic surface: 593.253	Hydrophilic surface: 101.428

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: no related molecules available.