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| SMILES: | O(\C(=N/C(=O)c1cc(ccc1)C)\NC(CCCN(CC)CC)C)CC |
| InChI: | InChI=1/C20H33N3O2/c1-6-23(7-2)14-10-12-17(5)21-20(25-8-3)22-19(24)18-13-9-11-16(4)15-18/h9,11,13,15,17H,6-8,10,12,14H2,1-5H3,(H,21,22,24)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=29.6785 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.503 g/mol | logS: -4.1741 | SlogP: 3.62782 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.261323 | Sterimol/B1: 3.56673 | Sterimol/B2: 6.28331 | Sterimol/B3: 6.85253 | |||
| Sterimol/B4: 6.97604 | Sterimol/L: 14.2008 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.107 | Positive charged surface: 505.597 | Negative charged surface: 204.51 | Volume: 380.5 | |||
| Hydrophobic surface: 582.555 | Hydrophilic surface: 127.552 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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
