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| SMILES: | O=C(Nc1cc2CCCc2cc1)C(NC(=O)C([NH3+])CCc1ccccc1)CCC[NH3+] |
| InChI: | InChI=1/C24H32N4O2/c25-15-5-10-22(24(30)27-20-13-12-18-8-4-9-19(18)16-20)28-23(29)21(26)14-11-17-6-2-1-3-7-17/h1-3,6-7,12-13,16,21-22H,4-5,8-11,14-15,25-26H2,(H,27,30)(H,28,29)/p+2/t21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.3496 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.562 g/mol | logS: -4.88918 | SlogP: 0.86391 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.06538 | Sterimol/B1: 2.56882 | Sterimol/B2: 3.52602 | Sterimol/B3: 3.85054 | |||
| Sterimol/B4: 14.0838 | Sterimol/L: 17.3949 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 780.154 | Positive charged surface: 569.021 | Negative charged surface: 211.133 | Volume: 427 | |||
| Hydrophobic surface: 579.134 | Hydrophilic surface: 201.02 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| 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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