COMGENEX-ZINC00741819

MMsINC code: MMs01126667

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₃
• SMILES: O(Cc1ccccc1)c1cc(ccc1OC)CNC1CCCCNC1=O
• InChI: InChI=1/C21H26N2O3/c1-25-19-11-10-17(14-23-18-9-5-6-12-22-21(18)24)13-20(19)26-15-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,18,23H,5-6,9,12,14-15H2,1H3,(H,22,24)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=114.563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.45 g/mol
• logS: -3.92076
• SlogP: 3.5653
• Reactive groups: 0

Topological Properties

• Globularity: 0.113814
• Sterimol/B1: 2.07672
• Sterimol/B2: 3.1358
• Sterimol/B3: 5.2738
• Sterimol/B4: 9.45626
• Sterimol/L: 16.1298

Surface and Volume Properties

• Accessible surface: 645.205
• Positive charged surface: 445.703
• Negative charged surface: 199.502
• Volume: 356
• Hydrophobic surface: 555.351
• Hydrophilic surface: 89.854

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1