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| SMILES: | O=C(NC(CC(C)C)C(=O)Nc1cc(ccc1)C)C1NCc2c(C1)cccc2 |
| InChI: | InChI=1/C23H29N3O2/c1-15(2)11-21(23(28)25-19-10-6-7-16(3)12-19)26-22(27)20-13-17-8-4-5-9-18(17)14-24-20/h4-10,12,15,20-21,24H,11,13-14H2,1-3H3,(H,25,28)(H,26,27)/t20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=122.548 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.504 g/mol | logS: -5.51159 | SlogP: 3.44529 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0815339 | Sterimol/B1: 3.64079 | Sterimol/B2: 4.99692 | Sterimol/B3: 5.05064 | |||
| Sterimol/B4: 6.51908 | Sterimol/L: 20.0564 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.123 | Positive charged surface: 448.619 | Negative charged surface: 232.505 | Volume: 387.75 | |||
| Hydrophobic surface: 558.799 | Hydrophilic surface: 122.324 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.