ANALYTICONDISCOVERY-ZINC03839432

MMsINC code: MMs00026583

• Type: Neutral
• Formula: C₂₅H₃₁N₅O₅
• SMILES: O=C1N2C(CC(NC(=O)C3CCN(CC3)C(=O)C)C2)C(=O)NC2C1N(CC2)C(=O)c1ccccc1
• InChI: InChI=1/C25H31N5O5/c1-15(31)28-10-7-16(8-11-28)22(32)26-18-13-20-23(33)27-19-9-12-29(21(19)25(35)30(20)14-18)24(34)17-5-3-2-4-6-17/h2-6,16,18-21H,7-14H2,1H3,(H,26,32)(H,27,33)/t18-,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=236.191 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.553 g/mol
• logS: -3.0696
• SlogP: -0.2563
• Reactive groups: 0

Topological Properties

• Globularity: 0.043439
• Sterimol/B1: 2.0953
• Sterimol/B2: 4.41377
• Sterimol/B3: 6.00261
• Sterimol/B4: 8.74681
• Sterimol/L: 20.8179

Surface and Volume Properties

• Accessible surface: 748.219
• Positive charged surface: 516.687
• Negative charged surface: 231.532
• Volume: 442.25
• Hydrophobic surface: 576.862
• Hydrophilic surface: 171.357

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 0