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| SMILES: | O=C(NC1CCCCC1)Nc1cc2nc3n(CC[NH+](C3)Cc3ccccc3)c2cc1 |
| InChI: | InChI=1/C24H29N5O/c30-24(25-19-9-5-2-6-10-19)26-20-11-12-22-21(15-20)27-23-17-28(13-14-29(22)23)16-18-7-3-1-4-8-18/h1,3-4,7-8,11-12,15,19H,2,5-6,9-10,13-14,16-17H2,(H2,25,26,30)/p+1 |
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Potential Energy Epot(MMFF94)=29.2292 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.538 g/mol | logS: -4.80866 | SlogP: 3.8884 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0322239 | Sterimol/B1: 2.41652 | Sterimol/B2: 3.2406 | Sterimol/B3: 4.79408 | |||
| Sterimol/B4: 8.69955 | Sterimol/L: 21.2384 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.961 | Positive charged surface: 522.357 | Negative charged surface: 205.604 | Volume: 412.375 | |||
| Hydrophobic surface: 622.726 | Hydrophilic surface: 105.235 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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