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| SMILES: | O(C)c1cc2c(cc1OC)CC[NH+](Cc1ccc(OC)cc1)C2C(NC(=O)NCC)C |
| InChI: | InChI=1/C24H33N3O4/c1-6-25-24(28)26-16(2)23-20-14-22(31-5)21(30-4)13-18(20)11-12-27(23)15-17-7-9-19(29-3)10-8-17/h7-10,13-14,16,23H,6,11-12,15H2,1-5H3,(H2,25,26,28)/p+1/t16-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.8159 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.553 g/mol | logS: -4.00306 | SlogP: 2.46417 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.10689 | Sterimol/B1: 2.6926 | Sterimol/B2: 3.0283 | Sterimol/B3: 6.17756 | |||
| Sterimol/B4: 9.23475 | Sterimol/L: 18.5408 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.634 | Positive charged surface: 583.516 | Negative charged surface: 147.119 | Volume: 437 | |||
| Hydrophobic surface: 617.883 | Hydrophilic surface: 112.751 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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