MMsINC Database Search


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MMsINC code: MMs01179078

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(Cc1cc2c(nc1)cccc2)CCCC

InChI:

InChI=1/C23H24N2O3/c1-2-3-10-25(16-17-13-18-6-4-5-7-20(18)24-15-17)23(26)19-8-9-21-22(14-19)28-12-11-27-21/h4-9,13-15H,2-3,10-12,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.207 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -5.07526	SlogP: 4.7149	Reactive groups: 0

Topological Properties
Globularity: 0.0756336	Sterimol/B1: 2.28509	Sterimol/B2: 3.96398	Sterimol/B3: 3.98412
Sterimol/B4: 9.87801	Sterimol/L: 17.2827

Surface and Volume Properties
Accessible surface: 646.521	Positive charged surface: 441.88	Negative charged surface: 199.237	Volume: 369.75
Hydrophobic surface: 558.772	Hydrophilic surface: 87.749

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.