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| SMILES: | O1C2C(OCC2n2nnc(c2)CN(Cc2ccccc2)C)C(NC(=O)CCC(O)=O)C1 |
| InChI: | InChI=1/C21H27N5O5/c1-25(9-14-5-3-2-4-6-14)10-15-11-26(24-23-15)17-13-31-20-16(12-30-21(17)20)22-18(27)7-8-19(28)29/h2-6,11,16-17,20-21H,7-10,12-13H2,1H3,(H,22,27)(H,28,29)/t16-,17-,20+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=90.2373 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.477 g/mol | logS: -1.54267 | SlogP: 1.2267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0389672 | Sterimol/B1: 3.37905 | Sterimol/B2: 4.07707 | Sterimol/B3: 4.7855 | |||
| Sterimol/B4: 5.35514 | Sterimol/L: 23.8303 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.258 | Positive charged surface: 498.13 | Negative charged surface: 238.128 | Volume: 398.5 | |||
| Hydrophobic surface: 499.801 | Hydrophilic surface: 236.457 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.