MMsINC Database Search


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MMsINC code: MMs01845138

Type: Neutral
Formula: C₂₁H₂₉N₅O

SMILES:

O=C(NCCCC)c1c2nc3c(nc2n(CCCCCC)c1N)cccc3

InChI:

InChI=1/C21H29N5O/c1-3-5-7-10-14-26-19(22)17(21(27)23-13-6-4-2)18-20(26)25-16-12-9-8-11-15(16)24-18/h8-9,11-12H,3-7,10,13-14,22H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.791 kcal/mol

Physical Properties
Molecular Weight: 367.497 g/mol	logS: -5.84352	SlogP: 4.5433	Reactive groups: 0

Topological Properties
Globularity: 0.0939816	Sterimol/B1: 2.33927	Sterimol/B2: 2.34161	Sterimol/B3: 5.96302
Sterimol/B4: 11.5996	Sterimol/L: 18.7884

Surface and Volume Properties
Accessible surface: 719.529	Positive charged surface: 512.695	Negative charged surface: 206.834	Volume: 380.375
Hydrophobic surface: 547.716	Hydrophilic surface: 171.813

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.