MMsINC Database Search


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MMsINC code: MMs02961198

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

O(C(=O)c1cc(n(CCC(=O)Nc2ccccc2C)c1C)-c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.597 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -5.17844	SlogP: 5.24384	Reactive groups: 0

Topological Properties
Globularity: 0.0708629	Sterimol/B1: 3.53646	Sterimol/B2: 3.73867	Sterimol/B3: 5.11812
Sterimol/B4: 8.42003	Sterimol/L: 20.3077

Surface and Volume Properties
Accessible surface: 707.094	Positive charged surface: 433.371	Negative charged surface: 273.723	Volume: 393.875
Hydrophobic surface: 614.985	Hydrophilic surface: 92.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.