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| SMILES: | O=C(N1CCC(CC1)Cc1ccccc1)C(NC(=O)CCCCCN)CCC |
| InChI: | InChI=1/C23H37N3O2/c1-2-9-21(25-22(27)12-7-4-8-15-24)23(28)26-16-13-20(14-17-26)18-19-10-5-3-6-11-19/h3,5-6,10-11,20-21H,2,4,7-9,12-18,24H2,1H3,(H,25,27)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.1006 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.568 g/mol | logS: -3.82401 | SlogP: 3.27167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0643912 | Sterimol/B1: 2.43149 | Sterimol/B2: 2.62565 | Sterimol/B3: 7.1969 | |||
| Sterimol/B4: 7.70006 | Sterimol/L: 22.0819 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.792 | Positive charged surface: 561.357 | Negative charged surface: 188.434 | Volume: 412.125 | |||
| Hydrophobic surface: 598.35 | Hydrophilic surface: 151.442 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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
