NIH-ZINC06530600

MMsINC code: MMs02539193

• Type: Neutral
• Formula: C₂₆H₃₇N₇O₃
• SMILES: O1CCCC1Cn1nnnc1C(N(CC1=Cc2cc(ccc2NC1=O)C)CCN1CCOCC1)CC
• InChI: InChI=1/C26H37N7O3/c1-3-24(25-28-29-30-33(25)18-22-5-4-12-36-22)32(9-8-31-10-13-35-14-11-31)17-21-16-20-15-19(2)6-7-23(20)27-26(21)34/h6-7,15-16,22,24H,3-5,8-14,17-18H2,1-2H3,(H,27,34)/t22-,24-/m0/s1

Potential Energy
Epot(MMFF94)=145.473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.628 g/mol
• logS: -3.45427
• SlogP: 2.64342
• Reactive groups: 0

Topological Properties

• Globularity: 0.135472
• Sterimol/B1: 2.18571
• Sterimol/B2: 5.26203
• Sterimol/B3: 7.56785
• Sterimol/B4: 11.3021
• Sterimol/L: 17.1283

Surface and Volume Properties

• Accessible surface: 782.137
• Positive charged surface: 561.153
• Negative charged surface: 186.853
• Volume: 479.25
• Hydrophobic surface: 677.45
• Hydrophilic surface: 104.687

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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