SIAL-ZINC04534037

MMsINC code: MMs03919038

• Type: Neutral
• Formula: C₂₅H₃₇N₅O₅
• SMILES: O1c2c(ccc(NC(=O)C(NC(=O)C(NC(=O)C(N)C)CC(C)C)CCCCN)c2)C(=CC1=O)C
• InChI: InChI=1/C25H37N5O5/c1-14(2)11-20(30-23(32)16(4)27)25(34)29-19(7-5-6-10-26)24(33)28-17-8-9-18-15(3)12-22(31)35-21(18)13-17/h8-9,12-14,16,19-20H,5-7,10-11,26-27H2,1-4H3,(H,28,33)(H,29,34)(H,30,32)/t16-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=141.87 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.601 g/mol
• logS: -5.52329
• SlogP: 1.4393
• Reactive groups: 0

Topological Properties

• Globularity: 0.0332732
• Sterimol/B1: 3.19342
• Sterimol/B2: 4.43943
• Sterimol/B3: 7.06904
• Sterimol/B4: 7.62617
• Sterimol/L: 21.3861

Surface and Volume Properties

• Accessible surface: 824.359
• Positive charged surface: 553.878
• Negative charged surface: 270.481
• Volume: 474.625
• Hydrophobic surface: 502.401
• Hydrophilic surface: 321.958

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0