MMsINC Database Search


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MMsINC code: MMs02006577

Type: Neutral
Formula: C₁₈H₂₂N₆O

SMILES:

O(C)c1ccc(cc1)-c1nc(nc2[nH]nc(N)c12)N1CCCCCC1

InChI:

InChI=1/C18H22N6O/c1-25-13-8-6-12(7-9-13)15-14-16(19)22-23-17(14)21-18(20-15)24-10-4-2-3-5-11-24/h6-9H,2-5,10-11H2,1H3,(H3,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.812 kcal/mol

Physical Properties
Molecular Weight: 338.415 g/mol	logS: -5.29773	SlogP: 2.9911	Reactive groups: 0

Topological Properties
Globularity: 0.0452203	Sterimol/B1: 2.54751	Sterimol/B2: 2.89966	Sterimol/B3: 3.84022
Sterimol/B4: 8.06777	Sterimol/L: 17.0324

Surface and Volume Properties
Accessible surface: 584.921	Positive charged surface: 449.46	Negative charged surface: 128.657	Volume: 322.375
Hydrophobic surface: 431.578	Hydrophilic surface: 153.343

Pharmacophoric Properties
Hydrogen bond donors: 4	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.