CHEMDIV-ZINC05164021

MMsINC code: MMs00993666

• Type: Neutral
• Formula: C₂₁H₃₂N₆+2
• SMILES: [NH+]=1C[NH+](CNC=1Nc1nc(c2cc(ccc2n1)CC)C)C1CCCCC1C
• InChI: InChI=1/C21H30N6/c1-4-16-9-10-18-17(11-16)15(3)24-21(25-18)26-20-22-12-27(13-23-20)19-8-6-5-7-14(19)2/h9-11,14,19H,4-8,12-13H2,1-3H3,(H2,22,23,24,25,26)/p+2/t14-,19-/m0/s1

Potential Energy
Epot(MMFF94)=-121.442 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.529 g/mol
• logS: -5.25863
• SlogP: 0.33089
• Reactive groups: 0

Topological Properties

• Globularity: 0.0554746
• Sterimol/B1: 2.31088
• Sterimol/B2: 2.87574
• Sterimol/B3: 5.54906
• Sterimol/B4: 7.87468
• Sterimol/L: 18.7318

Surface and Volume Properties

• Accessible surface: 671.874
• Positive charged surface: 514.885
• Negative charged surface: 151.956
• Volume: 384
• Hydrophobic surface: 522.192
• Hydrophilic surface: 149.682

Pharmacophoric Properties

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