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| SMILES: | O=C(Nc1ccc(cc1)C(NCCC)=N)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(NCCC)=N |
| InChI: | InChI=1/C28H32N6O2/c1-3-17-31-25(29)19-9-13-23(14-10-19)33-27(35)21-5-7-22(8-6-21)28(36)34-24-15-11-20(12-16-24)26(30)32-18-4-2/h5-16H,3-4,17-18H2,1-2H3,(H2,29,31)(H2,30,32)(H,33,35)(H,34,36) |
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Potential Energy Epot(MMFF94)=120.483 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.604 g/mol | logS: -7.0766 | SlogP: 4.84114 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00416385 | Sterimol/B1: 2.42509 | Sterimol/B2: 3.28379 | Sterimol/B3: 3.56797 | |||
| Sterimol/B4: 5.45576 | Sterimol/L: 31.2006 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 883.917 | Positive charged surface: 554.46 | Negative charged surface: 329.457 | Volume: 483.375 | |||
| Hydrophobic surface: 642.55 | Hydrophilic surface: 241.367 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.