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| SMILES: | OCC(NC(=O)\C=C\c1c2c([nH]c1)cccc2)C(=O)N1CCCCCC1 |
| InChI: | InChI=1/C20H25N3O3/c24-14-18(20(26)23-11-5-1-2-6-12-23)22-19(25)10-9-15-13-21-17-8-4-3-7-16(15)17/h3-4,7-10,13,18,21,24H,1-2,5-6,11-12,14H2,(H,22,25)/b10-9+/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.3356 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.438 g/mol | logS: -3.14669 | SlogP: 2.0608 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0805297 | Sterimol/B1: 2.44172 | Sterimol/B2: 4.66692 | Sterimol/B3: 4.7151 | |||
| Sterimol/B4: 5.72898 | Sterimol/L: 19.0789 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.335 | Positive charged surface: 407.409 | Negative charged surface: 218.665 | Volume: 348.375 | |||
| Hydrophobic surface: 478.503 | Hydrophilic surface: 152.832 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.