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| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C(N)CCCCN)CCCCN |
| InChI: | InChI=1/C22H33N5O2/c23-13-5-3-9-19(25)21(28)27-20(10-4-6-14-24)22(29)26-18-12-11-16-7-1-2-8-17(16)15-18/h1-2,7-8,11-12,15,19-20H,3-6,9-10,13-14,23-25H2,(H,26,29)(H,27,28)/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=93.2362 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.539 g/mol | logS: -3.92212 | SlogP: 1.8484 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0225973 | Sterimol/B1: 2.68569 | Sterimol/B2: 3.4225 | Sterimol/B3: 4.13414 | |||
| Sterimol/B4: 12.0309 | Sterimol/L: 19.5173 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.282 | Positive charged surface: 546.272 | Negative charged surface: 202.423 | Volume: 408.5 | |||
| Hydrophobic surface: 519.31 | Hydrophilic surface: 239.972 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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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