COMGENEX-ZINC06711150

MMsINC code: MMs01191269

• Type: Ionized
• Formula: C₂₃H₂₇N₄O₄-
• SMILES: O(CCn1c2c(nc1C(NC(=O)CN(C)C)Cc1ccccc1)cc(cc2)C(=O)[O-])C
• InChI: InChI=1/C23H28N4O4/c1-26(2)15-21(28)24-19(13-16-7-5-4-6-8-16)22-25-18-14-17(23(29)30)9-10-20(18)27(22)11-12-31-3/h4-10,14,19H,11-13,15H2,1-3H3,(H,24,28)(H,29,30)/p-1/t19-/m0/s1

Potential Energy
Epot(MMFF94)=76.7913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.493 g/mol
• logS: -3.77629
• SlogP: 1.36967
• Reactive groups: 0

Topological Properties

• Globularity: 0.145095
• Sterimol/B1: 2.37134
• Sterimol/B2: 3.2966
• Sterimol/B3: 5.87968
• Sterimol/B4: 10.2429
• Sterimol/L: 15.9711

Surface and Volume Properties

• Accessible surface: 714.113
• Positive charged surface: 478.416
• Negative charged surface: 235.697
• Volume: 417
• Hydrophobic surface: 570.658
• Hydrophilic surface: 143.455

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 2
• 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