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| SMILES: | O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1n(ccc1)C)C(=O)C[NH3+] |
| InChI: | InChI=1/C18H26N6O4/c1-22-7-3-5-13(22)18(28)23-8-9-24(15(25)10-19)14(11-23)17(27)21-12-4-2-6-20-16(12)26/h3,5,7,12,14H,2,4,6,8-11,19H2,1H3,(H,20,26)(H,21,27)/p+1/t12-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=69.9965 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.452 g/mol | logS: -0.69508 | SlogP: -2.326 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0906451 | Sterimol/B1: 2.15973 | Sterimol/B2: 3.05459 | Sterimol/B3: 5.9328 | |||
| Sterimol/B4: 9.26715 | Sterimol/L: 17.7317 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.631 | Positive charged surface: 508.544 | Negative charged surface: 158.087 | Volume: 366.125 | |||
| Hydrophobic surface: 418.234 | Hydrophilic surface: 248.397 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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