CHEMDIV-ZINC02377269

MMsINC code: MMs00874781

• Type: Neutral
• Formula: C₂₂H₂₈N₆+2
• SMILES: [NH+]=1C[NH+](CNC=1Nc1nc(c2cc(C)c(cc2n1)C)C)CCc1ccccc1
• InChI: InChI=1/C22H26N6/c1-15-11-19-17(3)25-22(26-20(19)12-16(15)2)27-21-23-13-28(14-24-21)10-9-18-7-5-4-6-8-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H2,23,24,25,26,27)/p+2

Potential Energy
Epot(MMFF94)=-103.397 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.508 g/mol
• logS: -5.37379
• SlogP: 0.04933
• Reactive groups: 0

Topological Properties

• Globularity: 0.0259239
• Sterimol/B1: 2.65705
• Sterimol/B2: 3.56968
• Sterimol/B3: 3.66637
• Sterimol/B4: 6.81454
• Sterimol/L: 21.8147

Surface and Volume Properties

• Accessible surface: 693.729
• Positive charged surface: 479.669
• Negative charged surface: 208.988
• Volume: 390
• Hydrophobic surface: 571.201
• Hydrophilic surface: 122.528

Pharmacophoric Properties

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