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| SMILES: | Oc1ccc(cc1)CC1NC(CC1(C=O)C)CCc1ccccc1 |
| InChI: | InChI=1/C21H25NO2/c1-21(15-23)14-18(10-7-16-5-3-2-4-6-16)22-20(21)13-17-8-11-19(24)12-9-17/h2-6,8-9,11-12,15,18,20,22,24H,7,10,13-14H2,1H3/t18-,20-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=80.6021 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.436 g/mol | logS: -3.19745 | SlogP: 3.50314 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0965807 | Sterimol/B1: 2.42864 | Sterimol/B2: 2.53358 | Sterimol/B3: 4.88297 | |||
| Sterimol/B4: 10.0033 | Sterimol/L: 15.7978 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.074 | Positive charged surface: 369.197 | Negative charged surface: 230.876 | Volume: 337.625 | |||
| Hydrophobic surface: 482.852 | Hydrophilic surface: 117.222 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
