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| SMILES: | O=C(N\N=C(/C)\c1cc(NC(=O)C(C)(C)C)ccc1)CC12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C25H35N3O2/c1-16(20-6-5-7-21(11-20)26-23(30)24(2,3)4)27-28-22(29)15-25-12-17-8-18(13-25)10-19(9-17)14-25/h5-7,11,17-19H,8-10,12-15H2,1-4H3,(H,26,30)(H,28,29)/b27-16-/t17-,18+,19-,25- |
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Potential Energy Epot(MMFF94)=145.607 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.574 g/mol | logS: -7.43116 | SlogP: 5.1179 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0720047 | Sterimol/B1: 2.32092 | Sterimol/B2: 4.10887 | Sterimol/B3: 5.27747 | |||
| Sterimol/B4: 7.84786 | Sterimol/L: 19.9652 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.783 | Positive charged surface: 513.271 | Negative charged surface: 211.513 | Volume: 418.625 | |||
| Hydrophobic surface: 606.629 | Hydrophilic surface: 118.154 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.