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| SMILES: | O=C(NC1CCCCC1)N(Cc1n(ccc1)Cc1cc(ccc1)C)CC=C |
| InChI: | InChI=1/C23H31N3O/c1-3-14-26(23(27)24-21-11-5-4-6-12-21)18-22-13-8-15-25(22)17-20-10-7-9-19(2)16-20/h3,7-10,13,15-16,21H,1,4-6,11-12,14,17-18H2,2H3,(H,24,27) |
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Potential Energy Epot(MMFF94)=40.0262 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.521 g/mol | logS: -3.96558 | SlogP: 5.40792 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0503273 | Sterimol/B1: 3.38871 | Sterimol/B2: 3.97983 | Sterimol/B3: 5.2178 | |||
| Sterimol/B4: 6.78525 | Sterimol/L: 18.9255 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.319 | Positive charged surface: 446.665 | Negative charged surface: 222.655 | Volume: 393.625 | |||
| Hydrophobic surface: 575.956 | Hydrophilic surface: 93.363 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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.