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| SMILES: | O=C(NC1CC([NH2+]C(C1)(C)C)(C)C)\C=C\C([NH2+]C1CC([NH2+]C(C1) (C)C)(C)C)C |
| InChI: | InChI=1/C23H44N4O/c1-16(24-17-12-20(2,3)26-21(4,5)13-17)10-11-19(28)25-18-14-22(6,7)27-23(8,9)15-18/h10-11,16-18,24,26-27H,12-15H2,1-9H3,(H,25,28)/p+3/b11-10+/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=64.2234 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.656 g/mol | logS: -3.54623 | SlogP: 0.1767 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0978978 | Sterimol/B1: 2.03123 | Sterimol/B2: 3.72396 | Sterimol/B3: 5.61952 | |||
| Sterimol/B4: 9.56915 | Sterimol/L: 18.4137 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 745.523 | Positive charged surface: 569.945 | Negative charged surface: 175.578 | Volume: 449.375 | |||
| Hydrophobic surface: 515.329 | Hydrophilic surface: 230.194 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 1 | ||||||
| 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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