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| SMILES: | O=C(N(Cc1n(ccc1)C)C1CC1)CN(C(=O)NCc1ccccc1)C1CCCCC1 |
| InChI: | InChI=1/C25H34N4O2/c1-27-16-8-13-23(27)18-28(22-14-15-22)24(30)19-29(21-11-6-3-7-12-21)25(31)26-17-20-9-4-2-5-10-20/h2,4-5,8-10,13,16,21-22H,3,6-7,11-12,14-15,17-19H2,1H3,(H,26,31) |
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Potential Energy Epot(MMFF94)=55.6188 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.573 g/mol | logS: -3.61439 | SlogP: 4.9526 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.145787 | Sterimol/B1: 4.31237 | Sterimol/B2: 4.90266 | Sterimol/B3: 5.27608 | |||
| Sterimol/B4: 6.09431 | Sterimol/L: 18.5825 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.65 | Positive charged surface: 507.416 | Negative charged surface: 222.234 | Volume: 437.375 | |||
| Hydrophobic surface: 623.615 | Hydrophilic surface: 106.035 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.