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| SMILES: | O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)C1CC[NH2+]CC1)C(=O)c1cccnc1 |
| InChI: | InChI=1/C22H30N6O4/c29-19-17(4-2-8-25-19)26-20(30)18-14-27(21(31)15-5-9-23-10-6-15)11-12-28(18)22(32)16-3-1-7-24-13-16/h1,3,7,13,15,17-18,23H,2,4-6,8-12,14H2,(H,25,29)(H,26,30)/p+1/t17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=77.6743 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.528 g/mol | logS: -1.33123 | SlogP: -1.8972 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0633182 | Sterimol/B1: 3.34825 | Sterimol/B2: 3.61663 | Sterimol/B3: 4.02244 | |||
| Sterimol/B4: 10.9219 | Sterimol/L: 16.656 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.376 | Positive charged surface: 561.599 | Negative charged surface: 141.777 | Volume: 421.75 | |||
| Hydrophobic surface: 510.521 | Hydrophilic surface: 192.855 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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