MMsINC Database Search


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MMsINC code: MMs02671610

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O1CCCC1Cn1c2nc3c(nc2c(C(OCC)=O)c1N)cccc3

InChI:

InChI=1/C18H20N4O3/c1-2-24-18(23)14-15-17(21-13-8-4-3-7-12(13)20-15)22(16(14)19)10-11-6-5-9-25-11/h3-4,7-8,11H,2,5-6,9-10,19H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3274 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -3.98251	SlogP: 2.7888	Reactive groups: 0

Topological Properties
Globularity: 0.11947	Sterimol/B1: 2.28921	Sterimol/B2: 2.56974	Sterimol/B3: 5.10838
Sterimol/B4: 12.22	Sterimol/L: 13.3648

Surface and Volume Properties
Accessible surface: 605.916	Positive charged surface: 421.857	Negative charged surface: 184.059	Volume: 319.375
Hydrophobic surface: 467.248	Hydrophilic surface: 138.668

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.