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| SMILES: | O=C(N(Cc1c[nH]nc1-c1ccccc1)CC1[NH+](CCC1)CC)c1ncccc1 |
| InChI: | InChI=1/C23H27N5O/c1-2-27-14-8-11-20(27)17-28(23(29)21-12-6-7-13-24-21)16-19-15-25-26-22(19)18-9-4-3-5-10-18/h3-7,9-10,12-13,15,20H,2,8,11,14,16-17H2,1H3,(H,25,26)/p+1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.3855 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.511 g/mol | logS: -3.67201 | SlogP: 2.4477 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173405 | Sterimol/B1: 2.38093 | Sterimol/B2: 2.52208 | Sterimol/B3: 5.89844 | |||
| Sterimol/B4: 9.14528 | Sterimol/L: 16.1858 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.601 | Positive charged surface: 446.562 | Negative charged surface: 220.039 | Volume: 401.25 | |||
| Hydrophobic surface: 522.005 | Hydrophilic surface: 144.596 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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