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| SMILES: | O=C(NC1CC2[NH+](C(C1)CC2)Cc1ccccc1)NC1CCCCC1 |
| InChI: | InChI=1/C21H31N3O/c25-21(22-17-9-5-2-6-10-17)23-18-13-19-11-12-20(14-18)24(19)15-16-7-3-1-4-8-16/h1,3-4,7-8,17-20H,2,5-6,9-15H2,(H2,22,23,25)/p+1/t18-,19-,20+ |
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Potential Energy Epot(MMFF94)=10.4637 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.507 g/mol | logS: -3.82163 | SlogP: 2.6632 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0586883 | Sterimol/B1: 2.7045 | Sterimol/B2: 2.96015 | Sterimol/B3: 4.6724 | |||
| Sterimol/B4: 7.42199 | Sterimol/L: 18.9827 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.427 | Positive charged surface: 486.043 | Negative charged surface: 163.384 | Volume: 365.625 | |||
| Hydrophobic surface: 582.95 | Hydrophilic surface: 66.477 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| 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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