PUBCHEM-ZINC06274525

MMsINC code: MMs03653181

• Type: Neutral
• Formula: C₂₃H₃₃N₅O₂
• SMILES: o1cc(nc1C(N)Cc1c2c([nH]c1)cccc2)C(=O)NC(CCCN(CC)CC)C
• InChI: InChI=1/C23H33N5O2/c1-4-28(5-2)12-8-9-16(3)26-22(29)21-15-30-23(27-21)19(24)13-17-14-25-20-11-7-6-10-18(17)20/h6-7,10-11,14-16,19,25H,4-5,8-9,12-13,24H2,1-3H3,(H,26,29)/t16-,19+/m1/s1

Potential Energy
Epot(MMFF94)=68.5656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.55 g/mol
• logS: -3.39753
• SlogP: 3.73417
• Reactive groups: 0

Topological Properties

• Globularity: 0.0695734
• Sterimol/B1: 2.15342
• Sterimol/B2: 2.98188
• Sterimol/B3: 6.01535
• Sterimol/B4: 9.8681
• Sterimol/L: 20.9615

Surface and Volume Properties

• Accessible surface: 774.333
• Positive charged surface: 518.7
• Negative charged surface: 252.654
• Volume: 423.5
• Hydrophobic surface: 565.877
• Hydrophilic surface: 208.456

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1