MMsINC Database Search


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MMsINC code: MMs01863703

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O(CC)c1cc2c(nc(nc2C)Nc2nc(C)c(CCCCC)c(O)n2)cc1

InChI:

InChI=1/C21H27N5O2/c1-5-7-8-9-16-13(3)22-21(25-19(16)27)26-20-23-14(4)17-12-15(28-6-2)10-11-18(17)24-20/h10-12H,5-9H2,1-4H3,(H2,22,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9071 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -7.03611	SlogP: 4.61721	Reactive groups: 0

Topological Properties
Globularity: 0.023901	Sterimol/B1: 2.47099	Sterimol/B2: 3.20012	Sterimol/B3: 4.06294
Sterimol/B4: 8.41667	Sterimol/L: 20.2526

Surface and Volume Properties
Accessible surface: 697.115	Positive charged surface: 492.662	Negative charged surface: 199.274	Volume: 378.625
Hydrophobic surface: 512.217	Hydrophilic surface: 184.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.