MMsINC Database Search


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MMsINC code: MMs01133730

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C(N1CCN(CC1)C(=O)C)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H24N4O2/c1-17-8-10-20(11-9-17)27-22(16-21(24-27)19-6-4-3-5-7-19)23(29)26-14-12-25(13-15-26)18(2)28/h3-11,16H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.932 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -4.82373	SlogP: 3.15202	Reactive groups: 0

Topological Properties
Globularity: 0.0723931	Sterimol/B1: 2.37437	Sterimol/B2: 2.85785	Sterimol/B3: 4.36713
Sterimol/B4: 13.2552	Sterimol/L: 15.6307

Surface and Volume Properties
Accessible surface: 672.417	Positive charged surface: 416.034	Negative charged surface: 256.382	Volume: 381.375
Hydrophobic surface: 591.946	Hydrophilic surface: 80.471

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.