ASINEX-ZINC00837242

MMsINC code: MMs00187086

• Type: Neutral
• Formula: C₂₂H₃₄N₄O₂
• SMILES: O=C(NC1CCCCC1)NCc1cc(ccc1)CNC(=O)NC1CCCCC1
• InChI: InChI=1/C22H34N4O2/c27-21(25-19-10-3-1-4-11-19)23-15-17-8-7-9-18(14-17)16-24-22(28)26-20-12-5-2-6-13-20/h7-9,14,19-20H,1-6,10-13,15-16H2,(H2,23,25,27)(H2,24,26,28)

Potential Energy
Epot(MMFF94)=-27.6851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.54 g/mol
• logS: -4.30186
• SlogP: 4.4832
• Reactive groups: 1

Topological Properties

• Globularity: 0.0276253
• Sterimol/B1: 2.17153
• Sterimol/B2: 2.31796
• Sterimol/B3: 4.71956
• Sterimol/B4: 10.1441
• Sterimol/L: 21.0422

Surface and Volume Properties

• Accessible surface: 744.896
• Positive charged surface: 565.64
• Negative charged surface: 179.256
• Volume: 401.875
• Hydrophobic surface: 611.193
• Hydrophilic surface: 133.703

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 2
• 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