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| SMILES: | O=C(NCCC[NH+]1CCCCC1CC)c1cc(nc2c1cccc2)-c1cccnc1 |
| InChI: | InChI=1/C25H30N4O/c1-2-20-10-5-6-15-29(20)16-8-14-27-25(30)22-17-24(19-9-7-13-26-18-19)28-23-12-4-3-11-21(22)23/h3-4,7,9,11-13,17-18,20H,2,5-6,8,10,14-16H2,1H3,(H,27,30)/p+1/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=66.8938 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.55 g/mol | logS: -4.61499 | SlogP: 3.2641 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0580426 | Sterimol/B1: 2.36221 | Sterimol/B2: 4.66616 | Sterimol/B3: 5.9462 | |||
| Sterimol/B4: 9.5734 | Sterimol/L: 17.1878 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.482 | Positive charged surface: 517.337 | Negative charged surface: 202.142 | Volume: 419.125 | |||
| Hydrophobic surface: 622.289 | Hydrophilic surface: 106.193 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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