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| SMILES: | Clc1cc(N\C(=N/c2nc(cc(n2)NCC2CC[NH+](C2)CC)C)\N)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+1/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=-0.730204 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.372 g/mol | logS: -5.47475 | SlogP: 2.48672 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0197525 | Sterimol/B1: 3.15055 | Sterimol/B2: 3.98115 | Sterimol/B3: 4.62166 | |||
| Sterimol/B4: 5.37699 | Sterimol/L: 23.7014 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.577 | Positive charged surface: 461.855 | Negative charged surface: 264.722 | Volume: 394.375 | |||
| Hydrophobic surface: 545.495 | Hydrophilic surface: 181.082 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
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