NCID-ZINC05125302

MMsINC code: MMs02444411

• Type: Neutral
• Formula: C₁₉H₂₇Cl₂N₇+2
• SMILES: Clc1cc(NC(=[NH2+])Nc2nc(cc(n2)NCC2CC[NH+](C2)CC)C)ccc1Cl
• InChI: InChI=1/C19H25Cl2N7/c1-3-28-7-6-13(11-28)10-23-17-8-12(2)24-19(26-17)27-18(22)25-14-4-5-15(20)16(21)9-14/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H4,22,23,24,25,26,27)/p+2/t13-/m0/s1

Potential Energy
Epot(MMFF94)=-60.1227 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.38 g/mol
• logS: -5.45036
• SlogP: 1.06752
• Reactive groups: 0

Topological Properties

• Globularity: 0.0225156
• Sterimol/B1: 2.60926
• Sterimol/B2: 4.13203
• Sterimol/B3: 4.94169
• Sterimol/B4: 6.27067
• Sterimol/L: 23.997

Surface and Volume Properties

• Accessible surface: 732.663
• Positive charged surface: 477.806
• Negative charged surface: 254.857
• Volume: 399.875
• Hydrophobic surface: 550.835
• Hydrophilic surface: 181.828

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 4
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1