COMGENEX-ZINC06690595

MMsINC code: MMs01186034

• Type: Neutral
• Formula: C₂₃H₂₆N₄O₃
• SMILES: OC(=O)c1cc2nc(n(c2cc1)C1CC1)C(NC(=O)NC(C)C)Cc1ccccc1
• InChI: InChI=1/C23H26N4O3/c1-14(2)24-23(30)26-19(12-15-6-4-3-5-7-15)21-25-18-13-16(22(28)29)8-11-20(18)27(21)17-9-10-17/h3-8,11,13-14,17,19H,9-10,12H2,1-2H3,(H,28,29)(H2,24,26,30)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=52.0059 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.486 g/mol
• logS: -4.52333
• SlogP: 4.25177
• Reactive groups: 1

Topological Properties

• Globularity: 0.162766
• Sterimol/B1: 2.35732
• Sterimol/B2: 3.50319
• Sterimol/B3: 6.55886
• Sterimol/B4: 7.70177
• Sterimol/L: 17.4719

Surface and Volume Properties

• Accessible surface: 679.683
• Positive charged surface: 431.696
• Negative charged surface: 247.988
• Volume: 399.25
• Hydrophobic surface: 465.166
• Hydrophilic surface: 214.517

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