SIAL-ZINC04544937

MMsINC code: MMs03921934

• Type: Neutral
• Formula: C₁₈H₃₁N₇O₅
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(=O)C1N(CCC1)C(=O)CN)CCCNC(N)=N
• InChI: InChI=1/C18H31N7O5/c19-10-14(26)24-8-2-5-12(24)15(27)23-11(4-1-7-22-18(20)21)16(28)25-9-3-6-13(25)17(29)30/h11-13H,1-10,19H2,(H,23,27)(H,29,30)(H4,20,21,22)/t11-,12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=69.6446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.49 g/mol
• logS: -1.41231
• SlogP: -2.24023
• Reactive groups: 0

Topological Properties

• Globularity: 0.181429
• Sterimol/B1: 2.57786
• Sterimol/B2: 6.27834
• Sterimol/B3: 6.97224
• Sterimol/B4: 9.112
• Sterimol/L: 15.158

Surface and Volume Properties

• Accessible surface: 723.327
• Positive charged surface: 541.468
• Negative charged surface: 181.859
• Volume: 391.125
• Hydrophobic surface: 365.819
• Hydrophilic surface: 357.508

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0