MMsINC Database Search


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MMsINC code: MMs03333759

Type: Neutral
Formula: C₁₈H₂₂N₆O₃

SMILES:

O(CCC)c1ccccc1\C=N\Nc1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C18H22N6O3/c1-5-10-27-13-9-7-6-8-12(13)11-19-21-17-20-15-14(22(17)2)16(25)24(4)18(26)23(15)3/h6-9,11H,5,10H2,1-4H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9256 kcal/mol

Physical Properties
Molecular Weight: 370.413 g/mol	logS: -3.49146	SlogP: 2.6559	Reactive groups: 0

Topological Properties
Globularity: 0.0124669	Sterimol/B1: 1.969	Sterimol/B2: 2.51297	Sterimol/B3: 2.52171
Sterimol/B4: 9.72577	Sterimol/L: 17.2187

Surface and Volume Properties
Accessible surface: 610.566	Positive charged surface: 461.252	Negative charged surface: 149.314	Volume: 350.375
Hydrophobic surface: 448.218	Hydrophilic surface: 162.348

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.