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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1nc[nH]c1)C(O)=O |
| InChI: | InChI=1/C21H19N3O4/c25-20(26)19(9-13-10-22-12-23-13)24-21(27)28-11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,10,12,18-19H,9,11H2,(H,22,23)(H,24,27)(H,25,26)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.3976 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.4 g/mol | logS: -4.67499 | SlogP: 2.94407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0543317 | Sterimol/B1: 3.36111 | Sterimol/B2: 4.156 | Sterimol/B3: 4.43349 | |||
| Sterimol/B4: 7.42346 | Sterimol/L: 15.8644 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.051 | Positive charged surface: 394.597 | Negative charged surface: 238.44 | Volume: 350.875 | |||
| Hydrophobic surface: 458.378 | Hydrophilic surface: 184.673 | |||||
| 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.