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| SMILES: | O(C)c1cc2n(Cc3ccccc3)c(C(O)=O)c(c2cc1)CNC1CCCC(C)C1C |
| InChI: | InChI=1/C26H32N2O3/c1-17-8-7-11-23(18(17)2)27-15-22-21-13-12-20(31-3)14-24(21)28(25(22)26(29)30)16-19-9-5-4-6-10-19/h4-6,9-10,12-14,17-18,23,27H,7-8,11,15-16H2,1-3H3,(H,29,30)/t17-,18+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.2787 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.553 g/mol | logS: -5.43802 | SlogP: 5.8435 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0751015 | Sterimol/B1: 2.97629 | Sterimol/B2: 3.98505 | Sterimol/B3: 4.95355 | |||
| Sterimol/B4: 9.617 | Sterimol/L: 17.3472 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.949 | Positive charged surface: 477.764 | Negative charged surface: 221.44 | Volume: 425.25 | |||
| Hydrophobic surface: 572.016 | Hydrophilic surface: 131.933 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.