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| SMILES: | O(CCNC(=[NH2+])N)c1ccc(OC)cc1C[NH2+]CCCCNC(=[NH2+])N |
| InChI: | InChI=1/C16H29N7O2/c1-24-13-4-5-14(25-9-8-23-16(19)20)12(10-13)11-21-6-2-3-7-22-15(17)18/h4-5,10,21H,2-3,6-9,11H2,1H3,(H4,17,18,22)(H4,19,20,23)/p+3 |
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Potential Energy Epot(MMFF94)=-84.9945 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.479 g/mol | logS: -2.19759 | SlogP: -4.4892 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.057369 | Sterimol/B1: 2.48977 | Sterimol/B2: 3.65365 | Sterimol/B3: 3.72868 | |||
| Sterimol/B4: 11.64 | Sterimol/L: 18.5251 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.413 | Positive charged surface: 606.487 | Negative charged surface: 100.926 | Volume: 365 | |||
| Hydrophobic surface: 381.754 | Hydrophilic surface: 325.659 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 7 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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