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| SMILES: | O=C(N\C(=C\c1[nH]ccc1)\C(=O)NCCC1N(CCC1)C)c1ccccc1 |
| InChI: | InChI=1/C21H26N4O2/c1-25-14-6-10-18(25)11-13-23-21(27)19(15-17-9-5-12-22-17)24-20(26)16-7-3-2-4-8-16/h2-5,7-9,12,15,18,22H,6,10-11,13-14H2,1H3,(H,23,27)(H,24,26)/b19-15-/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=118.489 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.465 g/mol | logS: -3.29103 | SlogP: 2.3861 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0324955 | Sterimol/B1: 2.43517 | Sterimol/B2: 4.22708 | Sterimol/B3: 5.45402 | |||
| Sterimol/B4: 6.72237 | Sterimol/L: 18.9195 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.681 | Positive charged surface: 430.444 | Negative charged surface: 234.238 | Volume: 365.75 | |||
| Hydrophobic surface: 565.589 | Hydrophilic surface: 99.092 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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
