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| SMILES: | O=C(N1CCCC1C(=O)NCc1ccccc1)C1N(CCC1)C(=O)C(N(C(=O)C(NC(=O)C( [NH+](C)C)C(C)C)C(C)C)C)C(C)C |
| InChI: | InChI=1/C35H56N6O5/c1-22(2)28(37-32(43)29(23(3)4)38(7)8)34(45)39(9)30(24(5)6)35(46)41-20-14-18-27(41)33(44)40-19-13-17-26(40)31(42)36-21-25-15-11-10-12-16-25/h10-12,15-16,22-24,26-30H,13-14,17-21H2,1-9H3,(H,36,42)(H,37,43)/p+1/t26-,27-,28-,29-,30-/m1/s1 |
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Potential Energy Epot(MMFF94)=139.261 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 641.878 g/mol | logS: -5.07383 | SlogP: 1.3441 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13658 | Sterimol/B1: 3.84641 | Sterimol/B2: 4.67106 | Sterimol/B3: 6.52619 | |||
| Sterimol/B4: 9.79072 | Sterimol/L: 20.154 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 934.83 | Positive charged surface: 708.814 | Negative charged surface: 226.016 | Volume: 670.75 | |||
| Hydrophobic surface: 720.744 | Hydrophilic surface: 214.086 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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