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| SMILES: | O(Cc1ccccc1)c1ccc(cc1)-c1c2CC(CCc2nc(N)c1C#N)CCC |
| InChI: | InChI=1/C26H27N3O/c1-2-6-18-9-14-24-22(15-18)25(23(16-27)26(28)29-24)20-10-12-21(13-11-20)30-17-19-7-4-3-5-8-19/h3-5,7-8,10-13,18H,2,6,9,14-15,17H2,1H3,(H2,28,29)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=97.5361 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.522 g/mol | logS: -7.38894 | SlogP: 5.95282 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0374788 | Sterimol/B1: 2.14802 | Sterimol/B2: 3.15926 | Sterimol/B3: 3.77904 | |||
| Sterimol/B4: 12.2957 | Sterimol/L: 18.3214 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.612 | Positive charged surface: 465.205 | Negative charged surface: 252.31 | Volume: 405.5 | |||
| Hydrophobic surface: 552.127 | Hydrophilic surface: 166.485 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.