COMGENEX-ZINC06690809

MMsINC code: MMs01186350

• Type: Neutral
• Formula: C₂₄H₂₈N₄O₃
• SMILES: OC(=O)c1cc2nc(n(c2cc1)CC1CC1)C(NC(=O)NC(C)C)Cc1ccccc1
• InChI: InChI=1/C24H28N4O3/c1-15(2)25-24(31)27-20(12-16-6-4-3-5-7-16)22-26-19-13-18(23(29)30)10-11-21(19)28(22)14-17-8-9-17/h3-7,10-11,13,15,17,20H,8-9,12,14H2,1-2H3,(H,29,30)(H2,25,27,31)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=53.0734 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.513 g/mol
• logS: -4.59966
• SlogP: 4.49777
• Reactive groups: 1

Topological Properties

• Globularity: 0.124441
• Sterimol/B1: 1.969
• Sterimol/B2: 3.87926
• Sterimol/B3: 6.67767
• Sterimol/B4: 8.2537
• Sterimol/L: 17.4991

Surface and Volume Properties

• Accessible surface: 701.537
• Positive charged surface: 447.575
• Negative charged surface: 253.962
• Volume: 416.375
• Hydrophobic surface: 476.757
• Hydrophilic surface: 224.78

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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