MMsINC Database Search


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MMsINC code: MMs01646888

Type: Neutral
Formula: C₂₄H₂₆N₂O₅

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)CNC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C24H26N2O5/c1-15-8-16(2)10-19(9-15)24(29)25-12-23(28)31-14-22(27)21-11-17(3)26(18(21)4)13-20-6-5-7-30-20/h5-11H,12-14H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7984 kcal/mol

Physical Properties
Molecular Weight: 422.481 g/mol	logS: -5.46975	SlogP: 3.78538	Reactive groups: 1

Topological Properties
Globularity: 0.0259552	Sterimol/B1: 2.02509	Sterimol/B2: 3.66896	Sterimol/B3: 4.33009
Sterimol/B4: 7.39154	Sterimol/L: 22.8739

Surface and Volume Properties
Accessible surface: 757.107	Positive charged surface: 443.711	Negative charged surface: 313.396	Volume: 412.875
Hydrophobic surface: 614.398	Hydrophilic surface: 142.709

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.