PUBCHEM-ZINC06631985

MMsINC code: MMs03830382

• Type: Neutral
• Formula: C₂₈H₄₃N₅O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(CC)C)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C28H43N5O5/c1-8-17(4)23(26(36)31-21(24(29)34)13-16(2)3)33-25(35)22(32-27(37)38-28(5,6)7)14-18-15-30-20-12-10-9-11-19(18)20/h9-12,15-17,21-23,30H,8,13-14H2,1-7H3,(H2,29,34)(H,31,36)(H,32,37)(H,33,35)/t17-,21+,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=127.207 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.682 g/mol
• logS: -6.36992
• SlogP: 3.15077
• Reactive groups: 0

Topological Properties

• Globularity: 0.141196
• Sterimol/B1: 3.66911
• Sterimol/B2: 3.70218
• Sterimol/B3: 7.10983
• Sterimol/B4: 11.4848
• Sterimol/L: 17.1075

Surface and Volume Properties

• Accessible surface: 853.766
• Positive charged surface: 561.939
• Negative charged surface: 287.401
• Volume: 528.75
• Hydrophobic surface: 530.233
• Hydrophilic surface: 323.533

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0