MMsINC Database Search


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MMsINC code: MMs01798715

Type: Neutral
Formula: C₁₈H₂₀N₆O₂

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3N2CCC(CC2)C(=O)N)cc1

InChI:

InChI=1/C18H20N6O2/c1-26-14-4-2-13(3-5-14)24-18-15(10-22-24)17(20-11-21-18)23-8-6-12(7-9-23)16(19)25/h2-5,10-12H,6-9H2,1H3,(H2,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.148 kcal/mol

Physical Properties
Molecular Weight: 352.398 g/mol	logS: -3.9293	SlogP: 1.5258	Reactive groups: 0

Topological Properties
Globularity: 0.0180232	Sterimol/B1: 2.96008	Sterimol/B2: 3.02025	Sterimol/B3: 4.4981
Sterimol/B4: 4.72635	Sterimol/L: 20.1867

Surface and Volume Properties
Accessible surface: 598.369	Positive charged surface: 442.657	Negative charged surface: 151.181	Volume: 326.75
Hydrophobic surface: 417.266	Hydrophilic surface: 181.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.