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| SMILES: | O=C1NC(=O)NC12C1CCCC2C(NC1c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C22H23N3O2/c26-20-22(25-21(27)24-20)16-12-7-13-17(22)19(15-10-5-2-6-11-15)23-18(16)14-8-3-1-4-9-14/h1-6,8-11,16-19,23H,7,12-13H2,(H2,24,25,26,27)/t16-,17+,18-,19-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=139.026 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.445 g/mol | logS: -4.81232 | SlogP: 3.2577 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.255375 | Sterimol/B1: 2.65168 | Sterimol/B2: 3.85219 | Sterimol/B3: 4.82003 | |||
| Sterimol/B4: 8.34412 | Sterimol/L: 13.8982 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 541.256 | Positive charged surface: 328.663 | Negative charged surface: 212.593 | Volume: 337.25 | |||
| Hydrophobic surface: 423.533 | Hydrophilic surface: 117.723 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.