COMGENEX-ZINC04590305

MMsINC code: MMs01150432

• Type: Neutral
• Formula: C₂₆H₄₆N₂O₂
• SMILES: O(CCCCNC(=O)C(N)C(CC)C)c1ccc(cc1C(CC)(C)C)C(CC)(C)C
• InChI: InChI=1/C26H46N2O2/c1-9-19(4)23(27)24(29)28-16-12-13-17-30-22-15-14-20(25(5,6)10-2)18-21(22)26(7,8)11-3/h14-15,18-19,23H,9-13,16-17,27H2,1-8H3,(H,28,29)/t19-,23+/m0/s1

Potential Energy
Epot(MMFF94)=132.286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.666 g/mol
• logS: -7.70485
• SlogP: 5.7104
• Reactive groups: 0

Topological Properties

• Globularity: 0.0365167
• Sterimol/B1: 2.23062
• Sterimol/B2: 4.10071
• Sterimol/B3: 5.08199
• Sterimol/B4: 8.83422
• Sterimol/L: 21.0284

Surface and Volume Properties

• Accessible surface: 793.026
• Positive charged surface: 568.714
• Negative charged surface: 224.312
• Volume: 469.875
• Hydrophobic surface: 565.511
• Hydrophilic surface: 227.515

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 0