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| SMILES: | O=C(NC(Cc1ccccc1)C)C1CC2[NH+](CCCC2)C1C |
| InChI: | InChI=1/C19H28N2O/c1-14(12-16-8-4-3-5-9-16)20-19(22)18-13-17-10-6-7-11-21(17)15(18)2/h3-5,8-9,14-15,17-18H,6-7,10-13H2,1-2H3,(H,20,22)/p+1/t14-,15-,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.4036 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.454 g/mol | logS: -2.98164 | SlogP: 1.57957 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125371 | Sterimol/B1: 2.74308 | Sterimol/B2: 3.8266 | Sterimol/B3: 4.14063 | |||
| Sterimol/B4: 7.56275 | Sterimol/L: 14.2863 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.979 | Positive charged surface: 427.784 | Negative charged surface: 139.195 | Volume: 328.125 | |||
| Hydrophobic surface: 511.31 | Hydrophilic surface: 55.669 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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