PUBCHEM-ZINC06386429

MMsINC code: MMs03700229

• Type: Neutral
• Formula: C₁₈H₂₄N₆O₄
• SMILES: O1C(C(=O)NCC)C(O)C(O)C1n1c2nc(nc(N)c2nc1)C#CCCCC
• InChI: InChI=1/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13-,14+,18+/m0/s1

Potential Energy
Epot(MMFF94)=97.258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.428 g/mol
• logS: -4.26509
• SlogP: -0.198992
• Reactive groups: 0

Topological Properties

• Globularity: 0.0290206
• Sterimol/B1: 1.969
• Sterimol/B2: 3.57002
• Sterimol/B3: 3.68087
• Sterimol/B4: 10.4219
• Sterimol/L: 20.5406

Surface and Volume Properties

• Accessible surface: 695.742
• Positive charged surface: 499.365
• Negative charged surface: 196.377
• Volume: 359.125
• Hydrophobic surface: 376.786
• Hydrophilic surface: 318.956

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1