PUBCHEM-ZINC04151647

MMsINC code: MMs03094170

• Type: Neutral
• Formula: C₂₈H₅₁N₅O₅
• SMILES: O=C(NC(CCCNC(=O)CC(C)(C)C)C(=O)N)C1N(CC(NC(=O)CC(C)(C)C)C1)C(=O)CC(C)(C)C
• InChI: InChI=1/C28H51N5O5/c1-26(2,3)14-21(34)30-12-10-11-19(24(29)37)32-25(38)20-13-18(31-22(35)15-27(4,5)6)17-33(20)23(36)16-28(7,8)9/h18-20H,10-17H2,1-9H3,(H2,29,37)(H,30,34)(H,31,35)(H,32,38)/t18-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=157.876 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 537.746 g/mol
• logS: -6.47191
• SlogP: 2.2472
• Reactive groups: 0

Topological Properties

• Globularity: 0.118853
• Sterimol/B1: 4.81272
• Sterimol/B2: 5.01237
• Sterimol/B3: 8.08083
• Sterimol/B4: 9.12133
• Sterimol/L: 23.8018

Surface and Volume Properties

• Accessible surface: 955.982
• Positive charged surface: 713.092
• Negative charged surface: 242.89
• Volume: 552.125
• Hydrophobic surface: 623.965
• Hydrophilic surface: 332.017

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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