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| SMILES: | O=C(NC(C1CCCCC1)c1ccccc1)CN(CC)CC |
| InChI: | InChI=1/C19H30N2O/c1-3-21(4-2)15-18(22)20-19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5,7-8,11-12,17,19H,3-4,6,9-10,13-15H2,1-2H3,(H,20,22)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.918 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.462 g/mol | logS: -4.25769 | SlogP: 3.8615 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131529 | Sterimol/B1: 2.13834 | Sterimol/B2: 5.47803 | Sterimol/B3: 5.83413 | |||
| Sterimol/B4: 6.43346 | Sterimol/L: 14.6218 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.195 | Positive charged surface: 439.075 | Negative charged surface: 158.12 | Volume: 333.625 | |||
| Hydrophobic surface: 529.991 | Hydrophilic surface: 67.204 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
