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| SMILES: | O=C(NCc1cccnc1)c1cc(NC(=O)Nc2ccc(cc2)C(C)C)ccc1N1CCCCC1 |
| InChI: | InChI=1/C28H33N5O2/c1-20(2)22-8-10-23(11-9-22)31-28(35)32-24-12-13-26(33-15-4-3-5-16-33)25(17-24)27(34)30-19-21-7-6-14-29-18-21/h6-14,17-18,20H,3-5,15-16,19H2,1-2H3,(H,30,34)(H2,31,32,35) |
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Potential Energy Epot(MMFF94)=152.802 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.605 g/mol | logS: -6.09386 | SlogP: 6.0357 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0560496 | Sterimol/B1: 3.56028 | Sterimol/B2: 4.69693 | Sterimol/B3: 5.02249 | |||
| Sterimol/B4: 8.03918 | Sterimol/L: 20.8235 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 805.461 | Positive charged surface: 582.027 | Negative charged surface: 223.434 | Volume: 475.125 | |||
| Hydrophobic surface: 651.429 | Hydrophilic surface: 154.032 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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.