ASINEX-ZINC04611291

MMsINC code: MMs00355972

• Type: Neutral
• Formula: C₂₃H₃₀N₆
• SMILES: [nH]1c2c(c3nnc(nc13)N\N=C/C1CCC(CC1C)CCC=C(C)C)cccc2
• InChI: InChI=1/C23H30N6/c1-15(2)7-6-8-17-11-12-18(16(3)13-17)14-24-28-23-26-22-21(27-29-23)19-9-4-5-10-20(19)25-22/h4-5,7,9-10,14,16-18H,6,8,11-13H2,1-3H3,(H2,25,26,28,29)/b24-14-/t16-,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=122.846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.535 g/mol
• logS: -8.34513
• SlogP: 5.7026
• Reactive groups: 0

Topological Properties

• Globularity: 0.0239682
• Sterimol/B1: 2.08896
• Sterimol/B2: 3.2194
• Sterimol/B3: 4.0024
• Sterimol/B4: 7.29645
• Sterimol/L: 24.1481

Surface and Volume Properties

• Accessible surface: 719.17
• Positive charged surface: 467.81
• Negative charged surface: 245.371
• Volume: 397
• Hydrophobic surface: 550.657
• Hydrophilic surface: 168.513

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1