MMsINC Database Search


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MMsINC code: MMs01854906

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O1CCCC1COC(=O)c1c2nc3c(nc2n(CCC)c1N)cccc3

InChI:

InChI=1/C19H22N4O3/c1-2-9-23-17(20)15(19(24)26-11-12-6-5-10-25-12)16-18(23)22-14-8-4-3-7-13(14)21-16/h3-4,7-8,12H,2,5-6,9-11,20H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9231 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -4.18428	SlogP: 3.1789	Reactive groups: 0

Topological Properties
Globularity: 0.0771085	Sterimol/B1: 2.3513	Sterimol/B2: 2.78982	Sterimol/B3: 5.59803
Sterimol/B4: 11.1676	Sterimol/L: 16.0038

Surface and Volume Properties
Accessible surface: 644.478	Positive charged surface: 443.929	Negative charged surface: 200.549	Volume: 337.875
Hydrophobic surface: 492.548	Hydrophilic surface: 151.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.