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| SMILES: | O1c2cccnc2N(CCCC(=O)Nc2cc(ccc2)CC)C(=O)C1c1ccccc1 |
| InChI: | InChI=1/C25H25N3O3/c1-2-18-9-6-12-20(17-18)27-22(29)14-8-16-28-24-21(13-7-15-26-24)31-23(25(28)30)19-10-4-3-5-11-19/h3-7,9-13,15,17,23H,2,8,14,16H2,1H3,(H,27,29)/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=124.236 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.493 g/mol | logS: -5.57048 | SlogP: 4.62507 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0486306 | Sterimol/B1: 2.33712 | Sterimol/B2: 4.50782 | Sterimol/B3: 5.42379 | |||
| Sterimol/B4: 6.29141 | Sterimol/L: 21.7502 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.329 | Positive charged surface: 462.508 | Negative charged surface: 258.821 | Volume: 406.125 | |||
| Hydrophobic surface: 608.745 | Hydrophilic surface: 112.584 | |||||
| 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.