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| SMILES: | O=C1N(CCN(CC)c2ccccc2)C(c2c1cccc2)C(=O)NC1CCCCCC1 |
| InChI: | InChI=1/C26H33N3O2/c1-2-28(21-14-8-5-9-15-21)18-19-29-24(22-16-10-11-17-23(22)26(29)31)25(30)27-20-12-6-3-4-7-13-20/h5,8-11,14-17,20,24H,2-4,6-7,12-13,18-19H2,1H3,(H,27,30)/t24-/m1/s1 |
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Potential Energy Epot(MMFF94)=127.805 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.569 g/mol | logS: -5.75531 | SlogP: 4.6445 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0762667 | Sterimol/B1: 2.13991 | Sterimol/B2: 3.03034 | Sterimol/B3: 6.08767 | |||
| Sterimol/B4: 10.6967 | Sterimol/L: 18.3092 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.271 | Positive charged surface: 472.86 | Negative charged surface: 249.411 | Volume: 431.125 | |||
| Hydrophobic surface: 633.52 | Hydrophilic surface: 88.751 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.