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| SMILES: | O(C(=O)CC(CCc1ccc(cc1)C(=[NH2+])N)c1cc(ccc1)C(=[NH2+])N)C |
| InChI: | InChI=1/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/p+2/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.4569 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.454 g/mol | logS: -5.09958 | SlogP: -1.10513 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0829811 | Sterimol/B1: 2.39154 | Sterimol/B2: 3.64658 | Sterimol/B3: 4.81724 | |||
| Sterimol/B4: 9.93233 | Sterimol/L: 17.6845 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.844 | Positive charged surface: 493.329 | Negative charged surface: 172.514 | Volume: 361.875 | |||
| Hydrophobic surface: 399.888 | Hydrophilic surface: 265.956 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 4 | |||
| 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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