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| SMILES: | O=C(c1ccccc1)c1n(ccc1)CC(=O)NCC1N(CCC1)CC |
| InChI: | InChI=1/C20H25N3O2/c1-2-22-12-6-10-17(22)14-21-19(24)15-23-13-7-11-18(23)20(25)16-8-4-3-5-9-16/h3-5,7-9,11,13,17H,2,6,10,12,14-15H2,1H3,(H,21,24)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.9688 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.439 g/mol | logS: -2.89789 | SlogP: 2.586 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0882237 | Sterimol/B1: 2.27644 | Sterimol/B2: 5.53552 | Sterimol/B3: 5.59687 | |||
| Sterimol/B4: 6.04577 | Sterimol/L: 16.9875 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.654 | Positive charged surface: 422.861 | Negative charged surface: 213.793 | Volume: 347.375 | |||
| Hydrophobic surface: 537.503 | Hydrophilic surface: 99.151 | |||||
| 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
