ENAMINE-ZINC02625271

MMsINC code: MMs01258275

• Type: Neutral
• Formula: C₂₀H₂₈N₅O₃+
• SMILES: O=C1NC(=Nc2c1cccc2)C[NH+](CC(=O)NC(=O)NC1CCCCC1)CC
• InChI: InChI=1/C20H27N5O3/c1-2-25(12-17-22-16-11-7-6-10-15(16)19(27)23-17)13-18(26)24-20(28)21-14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,22,23,27)(H2,21,24,26,28)/p+1

Potential Energy
Epot(MMFF94)=26.3681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.476 g/mol
• logS: -4.2644
• SlogP: 0.5233
• Reactive groups: 0

Topological Properties

• Globularity: 0.0658625
• Sterimol/B1: 2.13657
• Sterimol/B2: 2.8777
• Sterimol/B3: 6.82664
• Sterimol/B4: 7.66041
• Sterimol/L: 19.8937

Surface and Volume Properties

• Accessible surface: 699.765
• Positive charged surface: 497.728
• Negative charged surface: 202.037
• Volume: 380.5
• Hydrophobic surface: 500.112
• Hydrophilic surface: 199.653

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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