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| SMILES: | O(C)c1cc2c3c([nH]c2cc1)C(NCC3)C1C(=O)N(CCCC)C(=O)NC1=O |
| InChI: | InChI=1/C20H24N4O4/c1-3-4-9-24-19(26)15(18(25)23-20(24)27)17-16-12(7-8-21-17)13-10-11(28-2)5-6-14(13)22-16/h5-6,10,15,17,21-22H,3-4,7-9H2,1-2H3,(H,23,25,27)/t15-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=29.0381 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.436 g/mol | logS: -3.43439 | SlogP: 1.95347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0467578 | Sterimol/B1: 2.99809 | Sterimol/B2: 3.09352 | Sterimol/B3: 4.74299 | |||
| Sterimol/B4: 6.81257 | Sterimol/L: 20.8655 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.069 | Positive charged surface: 459.494 | Negative charged surface: 170.747 | Volume: 354.375 | |||
| Hydrophobic surface: 464.121 | Hydrophilic surface: 170.948 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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
