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| SMILES: | Oc1ccc(cc1)CC(NC(=O)CCC)C(=O)NCCCNCCCCNCCCN |
| InChI: | InChI=1/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-6-16-26-14-4-3-13-25-15-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.673 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.613 g/mol | logS: -2.15977 | SlogP: 1.03407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0106488 | Sterimol/B1: 2.2171 | Sterimol/B2: 2.81147 | Sterimol/B3: 3.29858 | |||
| Sterimol/B4: 10.981 | Sterimol/L: 27.0381 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 871.877 | Positive charged surface: 690.412 | Negative charged surface: 181.464 | Volume: 462.375 | |||
| Hydrophobic surface: 630.857 | Hydrophilic surface: 241.02 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
