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| SMILES: | O=C(Nc1ccccc1)C(NC(=O)C([NH2+]C(C[O-])c1ccccc1)C(C)C)CC(C)C |
| InChI: | InChI=1/C25H34N3O3/c1-17(2)15-21(24(30)26-20-13-9-6-10-14-20)28-25(31)23(18(3)4)27-22(16-29)19-11-7-5-8-12-19/h5-14,17-18,21-23,27H,15-16H2,1-4H3,(H,26,30)(H,28,31)/q-1/p+1/t21-,22-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.8569 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.573 g/mol | logS: -5.42914 | SlogP: 3.0113 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0730958 | Sterimol/B1: 2.51406 | Sterimol/B2: 3.13122 | Sterimol/B3: 6.03512 | |||
| Sterimol/B4: 8.61463 | Sterimol/L: 20.6655 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.699 | Positive charged surface: 462.752 | Negative charged surface: 304.948 | Volume: 447 | |||
| Hydrophobic surface: 604.058 | Hydrophilic surface: 163.641 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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