PUBCHEM-ZINC05837864

MMsINC code: MMs03409017

• Type: Neutral
• Formula: C₁₈H₃₀N₆O₃
• SMILES: O1C(CO)C(N(CCCC)CCCC)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C18H30N6O3/c1-3-5-7-23(8-6-4-2)14-12(9-25)27-18(15(14)26)24-11-22-13-16(19)20-10-21-17(13)24/h10-12,14-15,18,25-26H,3-9H2,1-2H3,(H2,19,20,21)/t12-,14-,15+,18-/m1/s1

Potential Energy
Epot(MMFF94)=100.11 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.477 g/mol
• logS: -3.15151
• SlogP: 1.0254
• Reactive groups: 0

Topological Properties

• Globularity: 0.0912805
• Sterimol/B1: 2.48914
• Sterimol/B2: 3.3089
• Sterimol/B3: 5.91856
• Sterimol/B4: 9.36015
• Sterimol/L: 17.9211

Surface and Volume Properties

• Accessible surface: 658.662
• Positive charged surface: 509.369
• Negative charged surface: 149.293
• Volume: 368.875
• Hydrophobic surface: 362.789
• Hydrophilic surface: 295.873

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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