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| SMILES: | OC(CNCC[NH+](CC)CC)C[NH+]1C2CCCc3c2n(CC1)c1c3cccc1 |
| InChI: | InChI=1/C23H36N4O/c1-3-25(4-2)13-12-24-16-18(28)17-26-14-15-27-21-10-6-5-8-19(21)20-9-7-11-22(26)23(20)27/h5-6,8,10,18,22,24,28H,3-4,7,9,11-17H2,1-2H3/p+2/t18-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.1405 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.584 g/mol | logS: -2.39734 | SlogP: 0.15427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0565511 | Sterimol/B1: 2.76494 | Sterimol/B2: 4.06344 | Sterimol/B3: 4.34293 | |||
| Sterimol/B4: 7.2848 | Sterimol/L: 20.8191 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.955 | Positive charged surface: 572.315 | Negative charged surface: 148.401 | Volume: 416.875 | |||
| Hydrophobic surface: 608.621 | Hydrophilic surface: 117.334 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| 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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