COMGENEX-ZINC06736175

MMsINC code: MMs01198157

• Type: Neutral
• Formula: C₂₅H₃₁N₃O₂
• SMILES: O(C)c1cc(ccc1)C(CC(=O)NCCN1CCCCC1)c1c2c([nH]c1)cccc2
• InChI: InChI=1/C25H31N3O2/c1-30-20-9-7-8-19(16-20)22(23-18-27-24-11-4-3-10-21(23)24)17-25(29)26-12-15-28-13-5-2-6-14-28/h3-4,7-11,16,18,22,27H,2,5-6,12-15,17H2,1H3,(H,26,29)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=88.8136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.542 g/mol
• logS: -4.10918
• SlogP: 4.3006
• Reactive groups: 0

Topological Properties

• Globularity: 0.0957159
• Sterimol/B1: 2.08039
• Sterimol/B2: 3.50075
• Sterimol/B3: 5.53198
• Sterimol/B4: 10.9261
• Sterimol/L: 19.0789

Surface and Volume Properties

• Accessible surface: 739.559
• Positive charged surface: 540.421
• Negative charged surface: 194.933
• Volume: 417.125
• Hydrophobic surface: 650.6
• Hydrophilic surface: 88.959

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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