MMsINC Database Search


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MMsINC code: MMs02202201

Type: Neutral
Formula: C₂₆H₃₇N₅

SMILES:

n1c(cc(nc1Nc1ccc(cc1)CCCC)-n1nc(CCC)c(CC)c1CCC)C

InChI:

InChI=1/C26H37N5/c1-6-10-13-20-14-16-21(17-15-20)28-26-27-19(5)18-25(29-26)31-24(12-8-3)22(9-4)23(30-31)11-7-2/h14-18H,6-13H2,1-5H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.922 kcal/mol

Physical Properties
Molecular Weight: 419.617 g/mol	logS: -8.04439	SlogP: 6.5242	Reactive groups: 0

Topological Properties
Globularity: 0.0307741	Sterimol/B1: 2.50592	Sterimol/B2: 4.80872	Sterimol/B3: 5.04009
Sterimol/B4: 7.11887	Sterimol/L: 23.2327

Surface and Volume Properties
Accessible surface: 789.358	Positive charged surface: 560.83	Negative charged surface: 228.528	Volume: 456.375
Hydrophobic surface: 656.789	Hydrophilic surface: 132.569

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.