MMsINC Database Search


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MMsINC code: MMs00685617

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

O(C)c1ccc(cc1)C1N(c2c(NC3=C1C(=O)CC(C3)(C)C)cccc2)C(=O)C

InChI:

InChI=1/C24H26N2O3/c1-15(27)26-20-8-6-5-7-18(20)25-19-13-24(2,3)14-21(28)22(19)23(26)16-9-11-17(29-4)12-10-16/h5-12,23,25H,13-14H2,1-4H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.005 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -5.30912	SlogP: 4.9536	Reactive groups: 1

Topological Properties
Globularity: 0.26418	Sterimol/B1: 1.98865	Sterimol/B2: 2.72674	Sterimol/B3: 7.19935
Sterimol/B4: 9.21412	Sterimol/L: 14.8209

Surface and Volume Properties
Accessible surface: 619.308	Positive charged surface: 417.559	Negative charged surface: 201.749	Volume: 379.75
Hydrophobic surface: 505.69	Hydrophilic surface: 113.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.