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| SMILES: | O1CCCC1CN1C(=O)c2c(N(CC(=O)Nc3cc(ccc3)CC)C1=O)cccc2 |
| InChI: | InChI=1/C23H25N3O4/c1-2-16-7-5-8-17(13-16)24-21(27)15-25-20-11-4-3-10-19(20)22(28)26(23(25)29)14-18-9-6-12-30-18/h3-5,7-8,10-11,13,18H,2,6,9,12,14-15H2,1H3,(H,24,27)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.6442 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.47 g/mol | logS: -5.40651 | SlogP: 3.44887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0526123 | Sterimol/B1: 2.74582 | Sterimol/B2: 3.70782 | Sterimol/B3: 4.97681 | |||
| Sterimol/B4: 8.27074 | Sterimol/L: 19.8632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.116 | Positive charged surface: 470.575 | Negative charged surface: 227.54 | Volume: 389.25 | |||
| Hydrophobic surface: 578.68 | Hydrophilic surface: 119.436 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.