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| SMILES: | O(C)c1ccc(cc1)C(CCNC(=O)C1CCCCC1)c1ccccc1 |
| InChI: | InChI=1/C23H29NO2/c1-26-21-14-12-19(13-15-21)22(18-8-4-2-5-9-18)16-17-24-23(25)20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20,22H,3,6-7,10-11,16-17H2,1H3,(H,24,25)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.0529 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.49 g/mol | logS: -5.34161 | SlogP: 4.9137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0635577 | Sterimol/B1: 2.13221 | Sterimol/B2: 3.65776 | Sterimol/B3: 4.15241 | |||
| Sterimol/B4: 10.0034 | Sterimol/L: 18.8009 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.515 | Positive charged surface: 476.008 | Negative charged surface: 190.508 | Volume: 370.625 | |||
| Hydrophobic surface: 617.846 | Hydrophilic surface: 48.669 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: no related molecules available.