SIAL-ZINC05274081

MMsINC code: MMs03927496

• Type: Neutral
• Formula: C₂₂H₃₈N₆O₇
• SMILES: OC(=O)CNC(=O)C1N(CCC1)C(=O)C(NC(=O)C(NC(=O)CNC(=O)C(N)C(C)C)C(C)C)C
• InChI: InChI=1/C22H38N6O7/c1-11(2)17(23)20(33)24-9-15(29)27-18(12(3)4)21(34)26-13(5)22(35)28-8-6-7-14(28)19(32)25-10-16(30)31/h11-14,17-18H,6-10,23H2,1-5H3,(H,24,33)(H,25,32)(H,26,34)(H,27,29)(H,30,31)/t13-,14+,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=138.955 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.581 g/mol
• logS: -2.37569
• SlogP: -2.0768
• Reactive groups: 0

Topological Properties

• Globularity: 0.0604724
• Sterimol/B1: 4.69983
• Sterimol/B2: 4.85232
• Sterimol/B3: 4.96965
• Sterimol/B4: 7.64139
• Sterimol/L: 22.0299

Surface and Volume Properties

• Accessible surface: 836.079
• Positive charged surface: 572.012
• Negative charged surface: 264.066
• Volume: 470.625
• Hydrophobic surface: 441.839
• Hydrophilic surface: 394.24

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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