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| SMILES: | O=C1NC(=NC2=C1C[NH+](CC2)CC(O)CCC)Cc1cc(ccc1)C |
| InChI: | InChI=1/C20H27N3O2/c1-3-5-16(24)12-23-9-8-18-17(13-23)20(25)22-19(21-18)11-15-7-4-6-14(2)10-15/h4,6-7,10,16,24H,3,5,8-9,11-13H2,1-2H3,(H,21,22,25)/p+1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=23.8116 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.463 g/mol | logS: -4.0242 | SlogP: 0.76949 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0438709 | Sterimol/B1: 3.16061 | Sterimol/B2: 3.36774 | Sterimol/B3: 4.38158 | |||
| Sterimol/B4: 5.33036 | Sterimol/L: 20.8112 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.624 | Positive charged surface: 473.169 | Negative charged surface: 176.455 | Volume: 353 | |||
| Hydrophobic surface: 510.788 | Hydrophilic surface: 138.836 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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