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| SMILES: | O=C(Nc1ccccc1)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C |
| InChI: | InChI=1/C21H24N4O/c1-14-11-18-19(12-15(14)2)24-20(23-18)16-7-6-10-25(13-16)21(26)22-17-8-4-3-5-9-17/h3-5,8-9,11-12,16H,6-7,10,13H2,1-2H3,(H,22,26)(H,23,24)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.7818 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.45 g/mol | logS: -4.77787 | SlogP: 4.59124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0531419 | Sterimol/B1: 2.45 | Sterimol/B2: 4.1925 | Sterimol/B3: 5.60309 | |||
| Sterimol/B4: 6.25959 | Sterimol/L: 19.5142 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.843 | Positive charged surface: 413.62 | Negative charged surface: 227.222 | Volume: 349 | |||
| Hydrophobic surface: 569.3 | Hydrophilic surface: 71.543 | |||||
| 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: no related molecules available.