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| SMILES: | O=C1N(CCCN(CC)c2cc(ccc2)C)C(c2c1cccc2)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C27H35N3O2/c1-3-29(22-14-9-11-20(2)19-22)17-10-18-30-25(23-15-7-8-16-24(23)27(30)32)26(31)28-21-12-5-4-6-13-21/h7-9,11,14-16,19,21,25H,3-6,10,12-13,17-18H2,1-2H3,(H,28,31)/t25-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.596 g/mol | logS: -5.91578 | SlogP: 4.95292 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0635751 | Sterimol/B1: 2.166 | Sterimol/B2: 2.8217 | Sterimol/B3: 4.59307 | |||
| Sterimol/B4: 11.6974 | Sterimol/L: 19.7293 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 777.366 | Positive charged surface: 519.103 | Negative charged surface: 258.263 | Volume: 453.375 | |||
| Hydrophobic surface: 679.848 | Hydrophilic surface: 97.518 | |||||
| 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.