MMsINC Database Search


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MMsINC code: MMs01936692

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

o1cccc1C1CC(=O)c2c(nc(nc2C)N2CCN(CC2)C=O)C1

InChI:

InChI=1/C18H20N4O3/c1-12-17-14(9-13(10-15(17)24)16-3-2-8-25-16)20-18(19-12)22-6-4-21(11-23)5-7-22/h2-3,8,11,13H,4-7,9-10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1543 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -3.2211	SlogP: 1.56909	Reactive groups: 0

Topological Properties
Globularity: 0.04558	Sterimol/B1: 1.97776	Sterimol/B2: 2.8559	Sterimol/B3: 3.89962
Sterimol/B4: 8.08298	Sterimol/L: 17.4918

Surface and Volume Properties
Accessible surface: 581.078	Positive charged surface: 414.397	Negative charged surface: 166.681	Volume: 317.625
Hydrophobic surface: 460.347	Hydrophilic surface: 120.731

Pharmacophoric Properties
Hydrogen bond donors: 0	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.