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| SMILES: | O(C)c1cc(ccc1)CC=1NC(=O)C2=C(N=1)CC[NH+](C2)CC(O)CCC |
| InChI: | InChI=1/C20H27N3O3/c1-3-5-15(24)12-23-9-8-18-17(13-23)20(25)22-19(21-18)11-14-6-4-7-16(10-14)26-2/h4,6-7,10,15,24H,3,5,8-9,11-13H2,1-2H3,(H,21,22,25)/p+1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=30.7025 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.462 g/mol | logS: -3.60066 | SlogP: 0.46967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0546525 | Sterimol/B1: 3.69287 | Sterimol/B2: 4.58871 | Sterimol/B3: 4.93114 | |||
| Sterimol/B4: 5.83504 | Sterimol/L: 19.603 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.301 | Positive charged surface: 508.241 | Negative charged surface: 159.06 | Volume: 362.25 | |||
| Hydrophobic surface: 520.419 | Hydrophilic surface: 146.882 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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