NCID-ZINC05882990

MMsINC code: MMs02509271

• Type: Neutral
• Formula: C₂₄H₃₇N₅O₅
• SMILES: OC(=O)C(NC(=O)C1N(CCC1)CC(NC(=O)C(N)CC(=O)N)Cc1ccccc1)C(CC)C
• InChI: InChI=1/C24H37N5O5/c1-3-15(2)21(24(33)34)28-23(32)19-10-7-11-29(19)14-17(12-16-8-5-4-6-9-16)27-22(31)18(25)13-20(26)30/h4-6,8-9,15,17-19,21H,3,7,10-14,25H2,1-2H3,(H2,26,30)(H,27,31)(H,28,32)(H,33,34)/t15-,17+,18+,19-,21-/m0/s1

Potential Energy
Epot(MMFF94)=157.207 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.59 g/mol
• logS: -3.30897
• SlogP: -0.00353
• Reactive groups: 0

Topological Properties

• Globularity: 0.0563377
• Sterimol/B1: 2.79011
• Sterimol/B2: 4.64716
• Sterimol/B3: 4.75046
• Sterimol/B4: 8.0765
• Sterimol/L: 17.8988

Surface and Volume Properties

• Accessible surface: 763.493
• Positive charged surface: 528.908
• Negative charged surface: 234.586
• Volume: 459
• Hydrophobic surface: 476.12
• Hydrophilic surface: 287.373

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