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| SMILES: | OCC(NC(=O)c1cc2nc[nH]c2cc1)C(=O)NCC1CCCCC1 |
| InChI: | InChI=1/C18H24N4O3/c23-10-16(18(25)19-9-12-4-2-1-3-5-12)22-17(24)13-6-7-14-15(8-13)21-11-20-14/h6-8,11-12,16,23H,1-5,9-10H2,(H,19,25)(H,20,21)(H,22,24)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.2752 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.415 g/mol | logS: -4.09511 | SlogP: 1.3501 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0332704 | Sterimol/B1: 3.07929 | Sterimol/B2: 3.25458 | Sterimol/B3: 3.74764 | |||
| Sterimol/B4: 5.02306 | Sterimol/L: 20.795 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.427 | Positive charged surface: 451.024 | Negative charged surface: 173.404 | Volume: 332.75 | |||
| Hydrophobic surface: 457.058 | Hydrophilic surface: 167.369 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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.