NCID-ZINC05882983

MMsINC code: MMs02509261

• Type: Neutral
• Formula: C₂₃H₃₆N₄O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C1N(CCC1)CC(N)Cc1ccccc1)C(CC)C)CO
• InChI: InChI=1/C23H36N4O5/c1-3-15(2)20(22(30)25-18(14-28)23(31)32)26-21(29)19-10-7-11-27(19)13-17(24)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-20,28H,3,7,10-14,24H2,1-2H3,(H,25,30)(H,26,29)(H,31,32)/t15-,17-,18+,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=149.908 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.564 g/mol
• logS: -2.94595
• SlogP: 0.11337
• Reactive groups: 0

Topological Properties

• Globularity: 0.157601
• Sterimol/B1: 2.17166
• Sterimol/B2: 6.1205
• Sterimol/B3: 6.38192
• Sterimol/B4: 8.65751
• Sterimol/L: 16.2818

Surface and Volume Properties

• Accessible surface: 720.707
• Positive charged surface: 489.971
• Negative charged surface: 230.735
• Volume: 437.625
• Hydrophobic surface: 486.887
• Hydrophilic surface: 233.82

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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