ANALYTICONDISCOVERY-ZINC03840109

MMsINC code: MMs00027002

• Type: Neutral
• Formula: C₂₃H₂₄N₄O₆
• SMILES: o1cccc1C(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C23H24N4O6/c24-21(30)17(9-13-11-25-15-5-2-1-4-14(13)15)27-22(31)12-8-16(20(29)18(28)10-12)26-23(32)19-6-3-7-33-19/h1-8,11,16-18,20,25,28-29H,9-10H2,(H2,24,30)(H,26,32)(H,27,31)/t16-,17-,18-,20-/m1/s1

Potential Energy
Epot(MMFF94)=82.8207 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.467 g/mol
• logS: -3.99407
• SlogP: 0.12397
• Reactive groups: 0

Topological Properties

• Globularity: 0.171772
• Sterimol/B1: 3.41386
• Sterimol/B2: 3.58983
• Sterimol/B3: 5.6058
• Sterimol/B4: 8.7352
• Sterimol/L: 15.1221

Surface and Volume Properties

• Accessible surface: 727.764
• Positive charged surface: 419.168
• Negative charged surface: 304.703
• Volume: 408.125
• Hydrophobic surface: 429.459
• Hydrophilic surface: 298.305

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 1
• Oprea's lead like rule: 0