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| SMILES: | o1c(ccc1C[NH+]1CCOCC1)C(=O)N(C(C(=O)NC1CCCC1)c1ccc(cc1)C)c1c c2c(nc1)cccc2 |
| InChI: | InChI=1/C33H36N4O4/c1-23-10-12-24(13-11-23)31(32(38)35-26-7-3-4-8-26)37(27-20-25-6-2-5-9-29(25)34-21-27)33(39)30-15-14-28(41-30)22-36-16-18-40-19-17-36/h2,5-6,9-15,20-21,26,31H,3-4,7-8,16-19,22H2,1H3,(H,35,38)/p+1/t31-/m0/s1 |
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Potential Energy Epot(MMFF94)=143.898 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 553.683 g/mol | logS: -7.25076 | SlogP: 4.36012 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.160978 | Sterimol/B1: 2.04659 | Sterimol/B2: 4.31215 | Sterimol/B3: 5.8765 | |||
| Sterimol/B4: 11.7862 | Sterimol/L: 17.9479 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 850.334 | Positive charged surface: 592.888 | Negative charged surface: 256.044 | Volume: 552.625 | |||
| Hydrophobic surface: 760.935 | Hydrophilic surface: 89.399 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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