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| SMILES: | O(CCCNC(=O)C1CCC[NH+](C1)Cc1cnn(c1-n1cccc1)-c1ccccc1)C |
| InChI: | InChI=1/C24H31N5O2/c1-31-16-8-12-25-23(30)20-9-7-13-27(18-20)19-21-17-26-29(22-10-3-2-4-11-22)24(21)28-14-5-6-15-28/h2-6,10-11,14-15,17,20H,7-9,12-13,16,18-19H2,1H3,(H,25,30)/p+1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.8143 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.553 g/mol | logS: -2.68404 | SlogP: 1.877 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.046536 | Sterimol/B1: 2.69947 | Sterimol/B2: 3.41763 | Sterimol/B3: 4.21161 | |||
| Sterimol/B4: 7.6831 | Sterimol/L: 21.84 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.181 | Positive charged surface: 548.58 | Negative charged surface: 202.6 | Volume: 432.875 | |||
| Hydrophobic surface: 657.122 | Hydrophilic surface: 94.059 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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