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| SMILES: | Fc1ccc(cc1)C1N(C(=O)CCC1C(=O)NCCC[NH+](Cc1ccccc1)CC)c1ccc(OC )cc1 |
| InChI: | InChI=1/C31H36FN3O3/c1-3-34(22-23-8-5-4-6-9-23)21-7-20-33-31(37)28-18-19-29(36)35(26-14-16-27(38-2)17-15-26)30(28)24-10-12-25(32)13-11-24/h4-6,8-17,28,30H,3,7,18-22H2,1-2H3,(H,33,37)/p+1/t28-,30+/m0/s1 |
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Potential Energy Epot(MMFF94)=92.1565 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 518.653 g/mol | logS: -5.9262 | SlogP: 4.2918 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0896444 | Sterimol/B1: 2.3072 | Sterimol/B2: 3.46487 | Sterimol/B3: 6.63954 | |||
| Sterimol/B4: 9.82706 | Sterimol/L: 22.8424 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 883.12 | Positive charged surface: 592.49 | Negative charged surface: 290.631 | Volume: 525 | |||
| Hydrophobic surface: 776.858 | Hydrophilic surface: 106.262 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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