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| SMILES: | Clc1cc(NC(Nc2nc(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-/m0/s1 |
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Potential Energy Epot(MMFF94)=-11.1095 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.372 g/mol | logS: -5.47475 | SlogP: 2.88719 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0134396 | Sterimol/B1: 2.87772 | Sterimol/B2: 3.20738 | Sterimol/B3: 3.25344 | |||
| Sterimol/B4: 6.92506 | Sterimol/L: 23.6174 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.204 | Positive charged surface: 450.955 | Negative charged surface: 272.249 | Volume: 395.125 | |||
| Hydrophobic surface: 549.142 | Hydrophilic surface: 174.062 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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