COMGENEX-ZINC04630870

MMsINC code: MMs01152933

• Type: Neutral
• Formula: C₂₂H₃₄N₄O₄
• SMILES: O(C(=O)CNC(=O)Nc1cc(C(=O)NCC(C)C)c(N2CCC(CC2)C)cc1)CC
• InChI: InChI=1/C22H34N4O4/c1-5-30-20(27)14-24-22(29)25-17-6-7-19(26-10-8-16(4)9-11-26)18(12-17)21(28)23-13-15(2)3/h6-7,12,15-16H,5,8-11,13-14H2,1-4H3,(H,23,28)(H2,24,25,29)

Potential Energy
Epot(MMFF94)=110.533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.538 g/mol
• logS: -4.23723
• SlogP: 2.9933
• Reactive groups: 1

Topological Properties

• Globularity: 0.0334528
• Sterimol/B1: 3.34054
• Sterimol/B2: 4.0694
• Sterimol/B3: 4.99625
• Sterimol/B4: 8.46971
• Sterimol/L: 22.3418

Surface and Volume Properties

• Accessible surface: 770.403
• Positive charged surface: 580.626
• Negative charged surface: 189.777
• Volume: 417.875
• Hydrophobic surface: 543.794
• Hydrophilic surface: 226.609

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1