MMsINC Database Search


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MMsINC code: MMs00250264

Type: Neutral
Formula: C₂₃H₂₇N₅O₂

SMILES:

O=C(C)c1cc(NC(=O)N2CCN(CC2)c2nc3c(n2CCC)cccc3)ccc1

InChI:

InChI=1/C23H27N5O2/c1-3-11-28-21-10-5-4-9-20(21)25-22(28)26-12-14-27(15-13-26)23(30)24-19-8-6-7-18(16-19)17(2)29/h4-10,16H,3,11-15H2,1-2H3,(H,24,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.94 kcal/mol

Physical Properties
Molecular Weight: 405.502 g/mol	logS: -4.94949	SlogP: 4.2694	Reactive groups: 0

Topological Properties
Globularity: 0.0518902	Sterimol/B1: 1.969	Sterimol/B2: 3.72529	Sterimol/B3: 4.47615
Sterimol/B4: 9.40328	Sterimol/L: 21.0595

Surface and Volume Properties
Accessible surface: 703.603	Positive charged surface: 465.732	Negative charged surface: 237.871	Volume: 400.75
Hydrophobic surface: 577.231	Hydrophilic surface: 126.372

Pharmacophoric Properties
Hydrogen bond donors: 1	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.