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| SMILES: | OC(=O)CNC(=O)CNC(=O)C(NC(=O)c1ccccc1)CCCNC(N)=N |
| InChI: | InChI=1/C17H24N6O5/c18-17(19)20-8-4-7-12(23-15(27)11-5-2-1-3-6-11)16(28)22-9-13(24)21-10-14(25)26/h1-3,5-6,12H,4,7-10H2,(H,21,24)(H,22,28)(H,23,27)(H,25,26)(H4,18,19,20)/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=43.7551 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.416 g/mol | logS: -2.59607 | SlogP: -1.63473 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0603614 | Sterimol/B1: 2.22337 | Sterimol/B2: 3.60194 | Sterimol/B3: 3.68684 | |||
| Sterimol/B4: 11.8718 | Sterimol/L: 18.6187 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.044 | Positive charged surface: 463.409 | Negative charged surface: 242.635 | Volume: 359.25 | |||
| Hydrophobic surface: 337.783 | Hydrophilic surface: 368.261 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.