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| SMILES: | O=C(Nc1ccc(cc1)C=1NCCN=1)NCCCCCCNC(=O)Nc1ccc(cc1)C=1NCCN=1 |
| InChI: | InChI=1/C26H34N8O2/c35-25(33-21-9-5-19(6-10-21)23-27-15-16-28-23)31-13-3-1-2-4-14-32-26(36)34-22-11-7-20(8-12-22)24-29-17-18-30-24/h5-12H,1-4,13-18H2,(H,27,28)(H,29,30)(H2,31,33,35)(H2,32,34,36) |
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Potential Energy Epot(MMFF94)=77.1858 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.612 g/mol | logS: -4.8524 | SlogP: 2.8898 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00509997 | Sterimol/B1: 2.74613 | Sterimol/B2: 3.52691 | Sterimol/B3: 3.70831 | |||
| Sterimol/B4: 5.13265 | Sterimol/L: 32.6387 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 901.458 | Positive charged surface: 688.255 | Negative charged surface: 213.203 | Volume: 482 | |||
| Hydrophobic surface: 660.527 | Hydrophilic surface: 240.931 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.