MMsINC Database Search


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MMsINC code: MMs03620038

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

O(C(=O)c1c2c(nc(CC)c1C)cccc2)CC(=O)c1cc(n(CC=C)c1C)C

InChI:

InChI=1/C24H26N2O3/c1-6-12-26-15(3)13-19(17(26)5)22(27)14-29-24(28)23-16(4)20(7-2)25-21-11-9-8-10-18(21)23/h6,8-11,13H,1,7,12,14H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.487 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -4.59027	SlogP: 5.01603	Reactive groups: 0

Topological Properties
Globularity: 0.0913474	Sterimol/B1: 2.39141	Sterimol/B2: 2.78185	Sterimol/B3: 6.39921
Sterimol/B4: 8.93625	Sterimol/L: 18.2488

Surface and Volume Properties
Accessible surface: 702.437	Positive charged surface: 411.828	Negative charged surface: 285.43	Volume: 396.375
Hydrophobic surface: 547.197	Hydrophilic surface: 155.24

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.