MMsINC Database Search


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MMsINC code: MMs01607915

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

o1nc(nc1CN1C(=O)C2(NC1=O)CCCCC2)-c1ccccc1C

InChI:

InChI=1/C18H20N4O3/c1-12-7-3-4-8-13(12)15-19-14(25-21-15)11-22-16(23)18(20-17(22)24)9-5-2-6-10-18/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9723 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -5.5463	SlogP: 3.06612	Reactive groups: 0

Topological Properties
Globularity: 0.108457	Sterimol/B1: 1.969	Sterimol/B2: 4.04045	Sterimol/B3: 5.24689
Sterimol/B4: 6.74767	Sterimol/L: 16.7606

Surface and Volume Properties
Accessible surface: 580.279	Positive charged surface: 363.002	Negative charged surface: 217.277	Volume: 314.5
Hydrophobic surface: 459.728	Hydrophilic surface: 120.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.