MMsINC Database Search


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MMsINC code: MMs02562186

Type: Neutral
Formula: C₂₄H₂₆N₂O₄

SMILES:

O(C(=O)c1ccc(Nc2c3c(ncc2C(OCC)=O)c(ccc3)C)cc1)CCCC

InChI:

InChI=1/C24H26N2O4/c1-4-6-14-30-23(27)17-10-12-18(13-11-17)26-22-19-9-7-8-16(3)21(19)25-15-20(22)24(28)29-5-2/h7-13,15H,4-6,14H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.155 kcal/mol

Physical Properties
Molecular Weight: 406.482 g/mol	logS: -5.88908	SlogP: 5.42042	Reactive groups: 0

Topological Properties
Globularity: 0.150144	Sterimol/B1: 2.23024	Sterimol/B2: 6.15624	Sterimol/B3: 7.74577
Sterimol/B4: 8.47786	Sterimol/L: 18.4321

Surface and Volume Properties
Accessible surface: 746.018	Positive charged surface: 518.026	Negative charged surface: 225.032	Volume: 402.875
Hydrophobic surface: 612.116	Hydrophilic surface: 133.902

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.