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| SMILES: | O=C1N(Cc2ccc(cc2)CC)C(c2c1cccc2)C(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C26H32N2O2/c1-4-19-12-14-20(15-13-19)16-28-24(21-9-5-6-10-22(21)26(28)30)25(29)27-23-11-7-8-17(2)18(23)3/h5-6,9-10,12-15,17-18,23-24H,4,7-8,11,16H2,1-3H3,(H,27,29)/t17-,18-,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.7506 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.554 g/mol | logS: -6.66516 | SlogP: 5.24887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0905845 | Sterimol/B1: 2.66618 | Sterimol/B2: 3.13725 | Sterimol/B3: 4.93091 | |||
| Sterimol/B4: 10.77 | Sterimol/L: 17.7181 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.958 | Positive charged surface: 441.938 | Negative charged surface: 249.021 | Volume: 423.25 | |||
| Hydrophobic surface: 569.134 | Hydrophilic surface: 121.824 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.