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| SMILES: | O1c2c(ccc(NC(=O)C(NC(=O)C(NC(OCc3ccccc3)=O)Cc3ccccc3)CCCNC(= [NH2+])N)c2)C(=CC1=O)C |
| InChI: | InChI=1/C33H36N6O6/c1-21-17-29(40)45-28-19-24(14-15-25(21)28)37-30(41)26(13-8-16-36-32(34)35)38-31(42)27(18-22-9-4-2-5-10-22)39-33(43)44-20-23-11-6-3-7-12-23/h2-7,9-12,14-15,17,19,26-27H,8,13,16,18,20H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,34,35,36)/p+1/t26-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=19.6123 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 613.695 g/mol | logS: -8.02241 | SlogP: 1.67987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.151192 | Sterimol/B1: 3.62965 | Sterimol/B2: 4.85835 | Sterimol/B3: 8.72571 | |||
| Sterimol/B4: 12.7204 | Sterimol/L: 24.0091 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1032.02 | Positive charged surface: 649.715 | Negative charged surface: 382.302 | Volume: 590.875 | |||
| Hydrophobic surface: 700.741 | Hydrophilic surface: 331.279 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 2 | ||||||
| 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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