NCID-ZINC01652113

MMsINC code: MMs02291383

• Type: Neutral
• Formula: C₁₈H₂₂Cl₂N₆O
• SMILES: ClCCN(Cc1cc(Nc2ncnc3[nH]cnc23)ccc1OCC)CCCl
• InChI: InChI=1/C18H22Cl2N6O/c1-2-27-15-4-3-14(9-13(15)10-26(7-5-19)8-6-20)25-18-16-17(22-11-21-16)23-12-24-18/h3-4,9,11-12H,2,5-8,10H2,1H3,(H2,21,22,23,24,25)

Potential Energy
Epot(MMFF94)=113.485 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.321 g/mol
• logS: -5.18312
• SlogP: 4.0412
• Reactive groups: 1

Topological Properties

• Globularity: 0.0429054
• Sterimol/B1: 2.507
• Sterimol/B2: 3.13663
• Sterimol/B3: 3.45216
• Sterimol/B4: 10.2926
• Sterimol/L: 16.8469

Surface and Volume Properties

• Accessible surface: 629.006
• Positive charged surface: 408.453
• Negative charged surface: 220.553
• Volume: 368.25
• Hydrophobic surface: 354.633
• Hydrophilic surface: 274.373

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• 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