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| SMILES: | Oc1ccc(cc1)CC([NH3+])C(=O)NC1CC(CC1)C(=O)NC(Cc1ccccc1)C(=O)N C(CC(C)C)C(=O)N |
| InChI: | InChI=1/C30H41N5O5/c1-18(2)14-25(27(32)37)34-30(40)26(16-19-6-4-3-5-7-19)35-28(38)21-10-11-22(17-21)33-29(39)24(31)15-20-8-12-23(36)13-9-20/h3-9,12-13,18,21-22,24-26,36H,10-11,14-17,31H2,1-2H3,(H2,32,37)(H,33,39)(H,34,40)(H,35,38)/p+1/t21-,22-,24+,25+,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=88.3266 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 552.696 g/mol | logS: -5.42062 | SlogP: 0.57374 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117591 | Sterimol/B1: 2.13177 | Sterimol/B2: 5.21287 | Sterimol/B3: 5.47034 | |||
| Sterimol/B4: 12.1363 | Sterimol/L: 21.7248 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 929.406 | Positive charged surface: 630.891 | Negative charged surface: 298.515 | Volume: 552.375 | |||
| Hydrophobic surface: 614.33 | Hydrophilic surface: 315.076 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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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