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| SMILES: | O=C(N(CCc1[nH]c2c(n1)cccc2)C1CCCC1)Nc1ccc(cc1)C(C)C |
| InChI: | InChI=1/C24H30N4O/c1-17(2)18-11-13-19(14-12-18)25-24(29)28(20-7-3-4-8-20)16-15-23-26-21-9-5-6-10-22(21)27-23/h5-6,9-14,17,20H,3-4,7-8,15-16H2,1-2H3,(H,25,29)(H,26,27) |
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Potential Energy Epot(MMFF94)=77.534 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.531 g/mol | logS: -5.86337 | SlogP: 5.70547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0455254 | Sterimol/B1: 2.23124 | Sterimol/B2: 4.73689 | Sterimol/B3: 4.87434 | |||
| Sterimol/B4: 8.33771 | Sterimol/L: 19.2848 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.568 | Positive charged surface: 470.656 | Negative charged surface: 242.912 | Volume: 402 | |||
| Hydrophobic surface: 604.77 | Hydrophilic surface: 108.798 | |||||
| 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.