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| SMILES: | O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NCCCc2ccccc2)C(=C1)C |
| InChI: | InChI=1/C24H26N4O2/c1-3-20(24(30)25-15-9-12-18-10-5-4-6-11-18)28-21-14-8-7-13-19(21)23-26-22(29)16-17(2)27(23)28/h4-8,10-11,13-14,16,20H,3,9,12,15H2,1-2H3,(H,25,30)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=144.859 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.498 g/mol | logS: -5.31859 | SlogP: 3.44177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0833356 | Sterimol/B1: 2.38581 | Sterimol/B2: 5.79543 | Sterimol/B3: 5.97567 | |||
| Sterimol/B4: 6.71056 | Sterimol/L: 19.2081 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.549 | Positive charged surface: 406.418 | Negative charged surface: 294.131 | Volume: 400.875 | |||
| Hydrophobic surface: 572.386 | Hydrophilic surface: 128.163 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: no related molecules available.