MMsINC Database Search


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MMsINC code: MMs01814185

Type: Neutral
Formula: C₂₁H₂₇N₅O

SMILES:

O=C(NC1CCCC1)c1c2nc3c(nc2n(CCCCC)c1N)cccc3

InChI:

InChI=1/C21H27N5O/c1-2-3-8-13-26-19(22)17(21(27)23-14-9-4-5-10-14)18-20(26)25-16-12-7-6-11-15(16)24-18/h6-7,11-12,14H,2-5,8-10,13,22H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2936 kcal/mol

Physical Properties
Molecular Weight: 365.481 g/mol	logS: -5.24002	SlogP: 4.2957	Reactive groups: 0

Topological Properties
Globularity: 0.0879859	Sterimol/B1: 2.66135	Sterimol/B2: 2.78502	Sterimol/B3: 5.34254
Sterimol/B4: 10.6603	Sterimol/L: 16.877

Surface and Volume Properties
Accessible surface: 681.286	Positive charged surface: 476.903	Negative charged surface: 204.383	Volume: 368.5
Hydrophobic surface: 543.239	Hydrophilic surface: 138.047

Pharmacophoric Properties
Hydrogen bond donors: 2	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.