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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1nc[nH]c1)C(OC)=O)C |
| InChI: | InChI=1/C18H22N4O5/c1-12(21-18(25)27-10-13-6-4-3-5-7-13)16(23)22-15(17(24)26-2)8-14-9-19-11-20-14/h3-7,9,11-12,15H,8,10H2,1-2H3,(H,19,20)(H,21,25)(H,22,23)/t12-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.544 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.397 g/mol | logS: -3.10229 | SlogP: 1.19127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0774365 | Sterimol/B1: 2.19471 | Sterimol/B2: 4.98142 | Sterimol/B3: 6.43823 | |||
| Sterimol/B4: 7.08432 | Sterimol/L: 17.9639 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.633 | Positive charged surface: 476.104 | Negative charged surface: 209.529 | Volume: 351.75 | |||
| Hydrophobic surface: 489.164 | Hydrophilic surface: 196.469 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.