MMsINC Database Search


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MMsINC code: MMs01170220

Type: Neutral
Formula: C₂₁H₂₇N₅O

SMILES:

O=C(Nc1ccccc1CC)N1Cc2c(nc(nc2N2CCCC2)C)CC1

InChI:

InChI=1/C21H27N5O/c1-3-16-8-4-5-9-18(16)24-21(27)26-13-10-19-17(14-26)20(23-15(2)22-19)25-11-6-7-12-25/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8897 kcal/mol

Physical Properties
Molecular Weight: 365.481 g/mol	logS: -3.78878	SlogP: 3.80416	Reactive groups: 0

Topological Properties
Globularity: 0.0596335	Sterimol/B1: 2.8415	Sterimol/B2: 3.75351	Sterimol/B3: 4.25345
Sterimol/B4: 7.33095	Sterimol/L: 16.4422

Surface and Volume Properties
Accessible surface: 651.653	Positive charged surface: 472.029	Negative charged surface: 179.624	Volume: 367.625
Hydrophobic surface: 565.639	Hydrophilic surface: 86.014

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.