COMGENEX-ZINC06740525

MMsINC code: MMs01199363

• Type: Neutral
• Formula: C₂₅H₃₀N₂O₃
• SMILES: O(C)c1cc(ccc1OC)C(CC(=O)NC1CCCCC1)c1c2c([nH]c1)cccc2
• InChI: InChI=1/C25H30N2O3/c1-29-23-13-12-17(14-24(23)30-2)20(15-25(28)27-18-8-4-3-5-9-18)21-16-26-22-11-7-6-10-19(21)22/h6-7,10-14,16,18,20,26H,3-5,8-9,15H2,1-2H3,(H,27,28)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=99.6839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.526 g/mol
• logS: -4.97866
• SlogP: 5.156
• Reactive groups: 0

Topological Properties

• Globularity: 0.175044
• Sterimol/B1: 2.26795
• Sterimol/B2: 2.93701
• Sterimol/B3: 7.32318
• Sterimol/B4: 10
• Sterimol/L: 18.3567

Surface and Volume Properties

• Accessible surface: 723.849
• Positive charged surface: 545.232
• Negative charged surface: 176.552
• Volume: 407.5
• Hydrophobic surface: 645.121
• Hydrophilic surface: 78.728

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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