MMsINC Database Search


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MMsINC code: MMs01960908

Type: Neutral
Formula: C₁₇H₂₄N₆O

SMILES:

OCCCn1c2ncnc(NCCCn3ccnc3)c2c(C)c1C

InChI:

InChI=1/C17H24N6O/c1-13-14(2)23(8-4-10-24)17-15(13)16(20-11-21-17)19-5-3-7-22-9-6-18-12-22/h6,9,11-12,24H,3-5,7-8,10H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3595 kcal/mol

Physical Properties
Molecular Weight: 328.42 g/mol	logS: -2.78386	SlogP: 2.66204	Reactive groups: 0

Topological Properties
Globularity: 0.0358314	Sterimol/B1: 2.59048	Sterimol/B2: 3.17674	Sterimol/B3: 3.99212
Sterimol/B4: 7.75807	Sterimol/L: 19.8562

Surface and Volume Properties
Accessible surface: 625.073	Positive charged surface: 491.238	Negative charged surface: 128.029	Volume: 331
Hydrophobic surface: 467.052	Hydrophilic surface: 158.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.