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| SMILES: | O1c2cc(OCC(=O)NC(CCCNC(N)=N)C(O)=O)ccc2C2=C(CCC2)C1=O |
| InChI: | InChI=1/C20H24N4O6/c21-20(22)23-8-2-5-15(18(26)27)24-17(25)10-29-11-6-7-13-12-3-1-4-14(12)19(28)30-16(13)9-11/h6-7,9,15H,1-5,8,10H2,(H,24,25)(H,26,27)(H4,21,22,23)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.8507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.434 g/mol | logS: -4.4744 | SlogP: 0.75457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0380626 | Sterimol/B1: 3.16525 | Sterimol/B2: 4.68733 | Sterimol/B3: 6.31283 | |||
| Sterimol/B4: 6.40892 | Sterimol/L: 20.5704 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.535 | Positive charged surface: 473.628 | Negative charged surface: 243.907 | Volume: 377.25 | |||
| Hydrophobic surface: 375.766 | Hydrophilic surface: 341.769 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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.