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| SMILES: | O=C(NCC[NH+]1CCCCC1C)c1cnn(c1-n1cccc1)-c1ccc(cc1)C |
| InChI: | InChI=1/C23H29N5O/c1-18-8-10-20(11-9-18)28-23(27-14-5-6-15-27)21(17-25-28)22(29)24-12-16-26-13-4-3-7-19(26)2/h5-6,8-11,14-15,17,19H,3-4,7,12-13,16H2,1-2H3,(H,24,29)/p+1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.0826 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.527 g/mol | logS: -3.58605 | SlogP: 2.15852 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0495788 | Sterimol/B1: 3.32256 | Sterimol/B2: 3.49456 | Sterimol/B3: 4.83405 | |||
| Sterimol/B4: 6.91192 | Sterimol/L: 21.1217 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.576 | Positive charged surface: 486.837 | Negative charged surface: 220.739 | Volume: 405.875 | |||
| Hydrophobic surface: 605.188 | Hydrophilic surface: 102.388 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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