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| SMILES: | O=C(Nc1ccc(cc1)C(=O)N\N=C/1\CC(CCC\1)C)c1ccccc1 |
| InChI: | InChI=1/C21H23N3O2/c1-15-6-5-9-19(14-15)23-24-21(26)17-10-12-18(13-11-17)22-20(25)16-7-3-2-4-8-16/h2-4,7-8,10-13,15H,5-6,9,14H2,1H3,(H,22,25)(H,24,26)/b23-19-/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=114.314 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.434 g/mol | logS: -5.3857 | SlogP: 4.2348 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0131532 | Sterimol/B1: 2.0227 | Sterimol/B2: 2.91551 | Sterimol/B3: 3.06733 | |||
| Sterimol/B4: 7.69254 | Sterimol/L: 20.8182 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.142 | Positive charged surface: 391.737 | Negative charged surface: 256.405 | Volume: 349.375 | |||
| Hydrophobic surface: 527.248 | Hydrophilic surface: 120.894 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.