COMGENEX-ZINC04355470

MMsINC code: MMs01132047

• Type: Neutral
• Formula: C₂₃H₂₈N₄O₂
• SMILES: o1nc(nc1C(NC(=O)CCCCCN)Cc1ccccc1)-c1ccc(cc1)C
• InChI: InChI=1/C23H28N4O2/c1-17-11-13-19(14-12-17)22-26-23(29-27-22)20(16-18-8-4-2-5-9-18)25-21(28)10-6-3-7-15-24/h2,4-5,8-9,11-14,20H,3,6-7,10,15-16,24H2,1H3,(H,25,28)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=86.2439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.503 g/mol
• logS: -5.81174
• SlogP: 4.05959
• Reactive groups: 0

Topological Properties

• Globularity: 0.0470388
• Sterimol/B1: 2.96402
• Sterimol/B2: 3.63553
• Sterimol/B3: 4.73713
• Sterimol/B4: 7.71177
• Sterimol/L: 22.1613

Surface and Volume Properties

• Accessible surface: 724.038
• Positive charged surface: 479.999
• Negative charged surface: 244.039
• Volume: 397.125
• Hydrophobic surface: 582.407
• Hydrophilic surface: 141.631

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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