MMsINC Database Search


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MMsINC code: MMs01111132

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C(Nc1cc(ccc1)C#N)CCCCCCCC(=O)Nc1cc(ccc1)C#N

InChI:

InChI=1/C23H24N4O2/c24-16-18-8-6-10-20(14-18)26-22(28)12-4-2-1-3-5-13-23(29)27-21-11-7-9-19(15-21)17-25/h6-11,14-15H,1-5,12-13H2,(H,26,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.041 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -5.9983	SlogP: 4.73787	Reactive groups: 0

Topological Properties
Globularity: 0.0104121	Sterimol/B1: 2.097	Sterimol/B2: 3.64198	Sterimol/B3: 3.72766
Sterimol/B4: 6.41215	Sterimol/L: 24.0054

Surface and Volume Properties
Accessible surface: 745.917	Positive charged surface: 468.039	Negative charged surface: 277.877	Volume: 391.5
Hydrophobic surface: 502.94	Hydrophilic surface: 242.977

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.