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| SMILES: | O(\C(=N/C(=O)c1ccccc1C)\NC(CCC[NH+](CC)CC)C)C(C)C |
| InChI: | InChI=1/C21H35N3O2/c1-7-24(8-2)15-11-13-18(6)22-21(26-16(3)4)23-20(25)19-14-10-9-12-17(19)5/h9-10,12,14,16,18H,7-8,11,13,15H2,1-6H3,(H,22,23,25)/p+1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=22.5197 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.538 g/mol | logS: -4.47692 | SlogP: 2.59922 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.270519 | Sterimol/B1: 2.4356 | Sterimol/B2: 6.00527 | Sterimol/B3: 7.4179 | |||
| Sterimol/B4: 7.63195 | Sterimol/L: 14.5844 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.611 | Positive charged surface: 523.831 | Negative charged surface: 202.78 | Volume: 403.875 | |||
| Hydrophobic surface: 590.356 | Hydrophilic surface: 136.255 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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