CHEMDIV-ZINC04117969

MMsINC code: MMs00927769

• Type: Neutral
• Formula: C₂₃H₂₇N₃
• SMILES: n1c(nc2c(cccc2)c1NC1CCCC(C)C1C)-c1cc(ccc1)C
• InChI: InChI=1/C23H27N3/c1-15-8-6-10-18(14-15)22-25-21-12-5-4-11-19(21)23(26-22)24-20-13-7-9-16(2)17(20)3/h4-6,8,10-12,14,16-17,20H,7,9,13H2,1-3H3,(H,24,25,26)/t16-,17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=78.5828 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.49 g/mol
• logS: -7.58985
• SlogP: 5.84182
• Reactive groups: 0

Topological Properties

• Globularity: 0.0891088
• Sterimol/B1: 3.69548
• Sterimol/B2: 3.74707
• Sterimol/B3: 4.32476
• Sterimol/B4: 9.48317
• Sterimol/L: 15.0667

Surface and Volume Properties

• Accessible surface: 622.171
• Positive charged surface: 385.295
• Negative charged surface: 226.255
• Volume: 365.25
• Hydrophobic surface: 554.389
• Hydrophilic surface: 67.782

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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