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| SMILES: | O(C)c1cc(ccc1)C([NH+]1CC([NH+](CC1C)CC=C)C)c1ccc(cc1)C(=O)NC (CC)CC |
| InChI: | InChI=1/C29H41N3O2/c1-7-17-31-19-22(5)32(20-21(31)4)28(25-11-10-12-27(18-25)34-6)23-13-15-24(16-14-23)29(33)30-26(8-2)9-3/h7,10-16,18,21-22,26,28H,1,8-9,17,19-20H2,2-6H3,(H,30,33)/p+2/t21-,22+,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=138.362 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.682 g/mol | logS: -5.4273 | SlogP: 2.5449 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116122 | Sterimol/B1: 4.27615 | Sterimol/B2: 5.66642 | Sterimol/B3: 6.45037 | |||
| Sterimol/B4: 8.93348 | Sterimol/L: 18.1428 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 845.794 | Positive charged surface: 602.444 | Negative charged surface: 243.35 | Volume: 510.25 | |||
| Hydrophobic surface: 672.532 | Hydrophilic surface: 173.262 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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