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| SMILES: | O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCC[NH+]1CCCCC1C |
| InChI: | InChI=1/C22H29N3O2/c1-17-8-3-4-10-19(17)22(27)20-11-7-14-25(20)16-21(26)23-12-15-24-13-6-5-9-18(24)2/h3-4,7-8,10-11,14,18H,5-6,9,12-13,15-16H2,1-2H3,(H,23,26)/p+1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.5865 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.501 g/mol | logS: -3.54919 | SlogP: 1.86742 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0587441 | Sterimol/B1: 2.65787 | Sterimol/B2: 3.67303 | Sterimol/B3: 3.92409 | |||
| Sterimol/B4: 8.51608 | Sterimol/L: 17.8526 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.548 | Positive charged surface: 458.877 | Negative charged surface: 209.671 | Volume: 386.625 | |||
| Hydrophobic surface: 578.11 | Hydrophilic surface: 90.438 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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