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| SMILES: | O=C(NC(C(=O)Nc1ccc(cc1)C(C)C)C)C1CCN(CC1)C(=O)C([NH3+])CC(C) C |
| InChI: | InChI=1/C24H38N4O3/c1-15(2)14-21(25)24(31)28-12-10-19(11-13-28)23(30)26-17(5)22(29)27-20-8-6-18(7-9-20)16(3)4/h6-9,15-17,19,21H,10-14,25H2,1-5H3,(H,26,30)(H,27,29)/p+1/t17-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.5792 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.601 g/mol | logS: -5.19294 | SlogP: 2.1484 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0442643 | Sterimol/B1: 2.39784 | Sterimol/B2: 2.62615 | Sterimol/B3: 5.81224 | |||
| Sterimol/B4: 9.42976 | Sterimol/L: 21.6649 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 796.885 | Positive charged surface: 575.955 | Negative charged surface: 220.93 | Volume: 453.125 | |||
| Hydrophobic surface: 554.872 | Hydrophilic surface: 242.013 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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