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| SMILES: | O=C(C)c1cc(NC(=O)N2CCCC2C(=O)NCc2ccc(cc2)C)ccc1 |
| InChI: | InChI=1/C22H25N3O3/c1-15-8-10-17(11-9-15)14-23-21(27)20-7-4-12-25(20)22(28)24-19-6-3-5-18(13-19)16(2)26/h3,5-6,8-11,13,20H,4,7,12,14H2,1-2H3,(H,23,27)(H,24,28)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.6454 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.46 g/mol | logS: -4.60124 | SlogP: 3.77672 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0443552 | Sterimol/B1: 2.97847 | Sterimol/B2: 4.14633 | Sterimol/B3: 4.57826 | |||
| Sterimol/B4: 9.00609 | Sterimol/L: 18.6392 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.723 | Positive charged surface: 449.768 | Negative charged surface: 249.955 | Volume: 374.75 | |||
| Hydrophobic surface: 599.845 | Hydrophilic surface: 99.878 | |||||
| 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: no related molecules available.