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| SMILES: | O=C(Nc1cc2cc([nH]c2cc1)C(=O)NCC[NH+](CC)CC)c1[nH]c2c(c1)cc(N C(=O)c1[nH]c3c(c1)cc(N)cc3)cc2 |
| InChI: | InChI=1/C33H34N8O3/c1-3-41(4-2)12-11-35-31(42)28-17-20-14-23(6-9-26(20)38-28)37-33(44)30-18-21-15-24(7-10-27(21)40-30)36-32(43)29-16-19-13-22(34)5-8-25(19)39-29/h5-10,13-18,38-40H,3-4,11-12,34H2,1-2H3,(H,35,42)(H,36,43)(H,37,44)/p+1 |
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Potential Energy Epot(MMFF94)=72.498 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 591.696 g/mol | logS: -7.04825 | SlogP: 3.8718 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0062394 | Sterimol/B1: 2.51742 | Sterimol/B2: 2.72133 | Sterimol/B3: 3.70044 | |||
| Sterimol/B4: 8.35553 | Sterimol/L: 34.4556 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1007.89 | Positive charged surface: 618.927 | Negative charged surface: 371.833 | Volume: 572 | |||
| Hydrophobic surface: 686.915 | Hydrophilic surface: 320.975 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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