MMsINC Database Search


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MMsINC code: MMs00334101

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)C(=O)N(CC)CC)c1ccccc1C

InChI:

InChI=1/C23H26N2O3/c1-4-24(5-2)23(27)22(26)19-16-25(20-12-8-7-11-18(19)20)14-15-28-21-13-9-6-10-17(21)3/h6-13,16H,4-5,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.961 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -4.59989	SlogP: 4.34622	Reactive groups: 0

Topological Properties
Globularity: 0.0945379	Sterimol/B1: 2.41501	Sterimol/B2: 2.54282	Sterimol/B3: 6.30323
Sterimol/B4: 10.1338	Sterimol/L: 17.558

Surface and Volume Properties
Accessible surface: 687.538	Positive charged surface: 440.417	Negative charged surface: 241.261	Volume: 382.625
Hydrophobic surface: 598.622	Hydrophilic surface: 88.916

Pharmacophoric Properties
Hydrogen bond donors: 0	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.