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| SMILES: | O1C2C(N(CC2)C(=O)C(NC(=O)C([NH+](C)C)C)C(C)C)C(=O)NC(Cc2cccc c2)C(=O)N\C=C/c2ccc1cc2 |
| InChI: | InChI=1/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/p+1/b17-15-/t21-,25-,26-,27+,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=159.325 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 576.718 g/mol | logS: -5.52596 | SlogP: 0.53667 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108164 | Sterimol/B1: 2.44506 | Sterimol/B2: 4.02863 | Sterimol/B3: 4.73387 | |||
| Sterimol/B4: 10.5433 | Sterimol/L: 18.4795 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 790.123 | Positive charged surface: 560.96 | Negative charged surface: 229.163 | Volume: 574.5 | |||
| Hydrophobic surface: 616.63 | Hydrophilic surface: 173.493 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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