CHEMDIV-ZINC05051458

MMsINC code: MMs00983551

• Type: Neutral
• Formula: C₂₀H₂₇N₆+
• SMILES: [NH+](CCNC1=Nn2c(nnc2-c2ccccc2)C=C1)(C)C1CCCCC1
• InChI: InChI=1/C20H26N6/c1-25(17-10-6-3-7-11-17)15-14-21-18-12-13-19-22-23-20(26(19)24-18)16-8-4-2-5-9-16/h2,4-5,8-9,12-13,17H,3,6-7,10-11,14-15H2,1H3,(H,21,24)/p+1

Potential Energy
Epot(MMFF94)=66.4706 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.478 g/mol
• logS: -4.74699
• SlogP: 1.5705
• Reactive groups: 0

Topological Properties

• Globularity: 0.0334742
• Sterimol/B1: 2.42443
• Sterimol/B2: 4.31229
• Sterimol/B3: 4.69593
• Sterimol/B4: 7.66962
• Sterimol/L: 18.6179

Surface and Volume Properties

• Accessible surface: 657.62
• Positive charged surface: 453.999
• Negative charged surface: 203.621
• Volume: 365.125
• Hydrophobic surface: 548.101
• Hydrophilic surface: 109.519

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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