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| SMILES: | O=C1C2C(=NC(=C)C(C(OC)=O)C2c2cc3c4c(n(c3cc2)CC)cccc4)CCC1 |
| InChI: | InChI=1/C26H26N2O3/c1-4-28-20-10-6-5-8-17(20)18-14-16(12-13-21(18)28)24-23(26(30)31-3)15(2)27-19-9-7-11-22(29)25(19)24/h5-6,8,10,12-14,23-25H,2,4,7,9,11H2,1,3H3/t23-,24+,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.7661 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.505 g/mol | logS: -5.15594 | SlogP: 5.2911 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.192147 | Sterimol/B1: 2.40238 | Sterimol/B2: 6.19137 | Sterimol/B3: 6.80098 | |||
| Sterimol/B4: 8.24368 | Sterimol/L: 15.8106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.984 | Positive charged surface: 445.599 | Negative charged surface: 224.049 | Volume: 407 | |||
| Hydrophobic surface: 564.797 | Hydrophilic surface: 114.187 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
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