COMGENEX-ZINC00736808

MMsINC code: MMs01125843

• Type: Neutral
• Formula: C₂₂H₂₈N₄O₂
• SMILES: O=C(NCc1cccnc1)c1cc(NC(=O)CCC)ccc1N1CCCCC1
• InChI: InChI=1/C22H28N4O2/c1-2-7-21(27)25-18-9-10-20(26-12-4-3-5-13-26)19(14-18)22(28)24-16-17-8-6-11-23-15-17/h6,8-11,14-15H,2-5,7,12-13,16H2,1H3,(H,24,28)(H,25,27)

Potential Energy
Epot(MMFF94)=124.66 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.492 g/mol
• logS: -3.64877
• SlogP: 4.0069
• Reactive groups: 0

Topological Properties

• Globularity: 0.0686726
• Sterimol/B1: 2.70662
• Sterimol/B2: 3.60992
• Sterimol/B3: 4.05798
• Sterimol/B4: 9.99009
• Sterimol/L: 17.3181

Surface and Volume Properties

• Accessible surface: 697.07
• Positive charged surface: 528.447
• Negative charged surface: 168.623
• Volume: 384
• Hydrophobic surface: 580.887
• Hydrophilic surface: 116.183

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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