MMsINC Database Search


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MMsINC code: MMs01814641

Type: Neutral
Formula: C₂₄H₂₆N₂O₄

SMILES:

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

InChI:

InChI=1/C24H26N2O4/c1-16(2)15-30-24(28)21(25-23(27)17-9-11-19(29-4)12-10-17)13-18-14-26(3)22-8-6-5-7-20(18)22/h5-14,16H,15H2,1-4H3,(H,25,27)/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.057 kcal/mol

Physical Properties
Molecular Weight: 406.482 g/mol	logS: -5.24349	SlogP: 4.5162	Reactive groups: 0

Topological Properties
Globularity: 0.0652212	Sterimol/B1: 3.63824	Sterimol/B2: 3.87809	Sterimol/B3: 4.56175
Sterimol/B4: 11.0391	Sterimol/L: 17.4131

Surface and Volume Properties
Accessible surface: 704.415	Positive charged surface: 456.214	Negative charged surface: 242.737	Volume: 405.5
Hydrophobic surface: 587.038	Hydrophilic surface: 117.377

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.