COMGENEX-ZINC04379657

MMsINC code: MMs01135220

• Type: Neutral
• Formula: C₂₁H₃₂N₄O₄
• SMILES: O(C(=O)CNC(=O)Nc1cc(C(=O)NC(C)C)c(N2CCC(CC2)C)cc1)CC
• InChI: InChI=1/C21H32N4O4/c1-5-29-19(26)13-22-21(28)24-16-6-7-18(25-10-8-15(4)9-11-25)17(12-16)20(27)23-14(2)3/h6-7,12,14-15H,5,8-11,13H2,1-4H3,(H,23,27)(H2,22,24,28)

Potential Energy
Epot(MMFF94)=109.252 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.511 g/mol
• logS: -4.1609
• SlogP: 2.7457
• Reactive groups: 1

Topological Properties

• Globularity: 0.0361258
• Sterimol/B1: 3.25458
• Sterimol/B2: 4.16015
• Sterimol/B3: 5.23188
• Sterimol/B4: 7.12261
• Sterimol/L: 22.3244

Surface and Volume Properties

• Accessible surface: 749.404
• Positive charged surface: 562.069
• Negative charged surface: 187.335
• Volume: 403.125
• Hydrophobic surface: 525.87
• Hydrophilic surface: 223.534

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