ANALYTICONDISCOVERY-ZINC03840104

MMsINC code: MMs00026998

• Type: Neutral
• Formula: C₂₄H₃₄N₄O₅
• SMILES: OC1C(NC(=O)C(NC)CC(C)C)C=C(CC1O)C(=O)N1Cc2c(CC1C(=O)N)cccc2
• InChI: InChI=1/C24H34N4O5/c1-13(2)8-18(26-3)23(32)27-17-9-16(11-20(29)21(17)30)24(33)28-12-15-7-5-4-6-14(15)10-19(28)22(25)31/h4-7,9,13,17-21,26,29-30H,8,10-12H2,1-3H3,(H2,25,31)(H,27,32)/t17-,18+,19+,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=153.798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.559 g/mol
• logS: -3.52747
• SlogP: -0.13763
• Reactive groups: 0

Topological Properties

• Globularity: 0.128126
• Sterimol/B1: 3.21006
• Sterimol/B2: 4.32808
• Sterimol/B3: 5.78927
• Sterimol/B4: 8.86475
• Sterimol/L: 18.5744

Surface and Volume Properties

• Accessible surface: 763.392
• Positive charged surface: 543.917
• Negative charged surface: 219.476
• Volume: 437.625
• Hydrophobic surface: 492.11
• Hydrophilic surface: 271.282

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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