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| SMILES: | O1c2cc(ccc2OC1)CN(C(=O)CCCC(=O)Nc1ncccc1)CC(=O)NC1CCCC1 |
| InChI: | InChI=1/C25H30N4O5/c30-23(28-22-8-3-4-13-26-22)9-5-10-25(32)29(16-24(31)27-19-6-1-2-7-19)15-18-11-12-20-21(14-18)34-17-33-20/h3-4,8,11-14,19H,1-2,5-7,9-10,15-17H2,(H,27,31)(H,26,28,30) |
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Potential Energy Epot(MMFF94)=90.7061 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.538 g/mol | logS: -3.52377 | SlogP: 3.2731 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0471193 | Sterimol/B1: 2.76194 | Sterimol/B2: 4.24107 | Sterimol/B3: 6.18639 | |||
| Sterimol/B4: 11.2307 | Sterimol/L: 19.8057 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 803.642 | Positive charged surface: 575.832 | Negative charged surface: 227.809 | Volume: 446.625 | |||
| Hydrophobic surface: 631.665 | Hydrophilic surface: 171.977 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.