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| SMILES: | O1C23C(C(C1C=C2)C(=O)NC1CCCCC1)C(=O)N(Cc1cccnc1)C3C(=O)NC1CC CCC1 |
| InChI: | InChI=1/C28H36N4O4/c33-25(30-19-9-3-1-4-10-19)22-21-13-14-28(36-21)23(22)27(35)32(17-18-8-7-15-29-16-18)24(28)26(34)31-20-11-5-2-6-12-20/h7-8,13-16,19-24H,1-6,9-12,17H2,(H,30,33)(H,31,34)/t21-,22+,23+,24-,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=87.0646 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 492.62 g/mol | logS: -4.06224 | SlogP: 2.8964 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0808481 | Sterimol/B1: 2.41599 | Sterimol/B2: 3.7775 | Sterimol/B3: 4.18842 | |||
| Sterimol/B4: 13.8497 | Sterimol/L: 18.1216 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 790.889 | Positive charged surface: 580.439 | Negative charged surface: 210.449 | Volume: 478.125 | |||
| Hydrophobic surface: 645.505 | Hydrophilic surface: 145.384 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.