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| SMILES: | OC1(C2CC[NH+](C1)CC2)c1cc2c3CCCC4[NH+](CCn(c34)c2cc1)Cc1cccc c1 |
| InChI: | InChI=1/C28H33N3O/c32-28(19-29-13-11-21(28)12-14-29)22-9-10-25-24(17-22)23-7-4-8-26-27(23)31(25)16-15-30(26)18-20-5-2-1-3-6-20/h1-3,5-6,9-10,17,21,26,32H,4,7-8,11-16,18-19H2/p+2/t26-,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=101.071 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.608 g/mol | logS: -4.49499 | SlogP: 2.55327 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0655246 | Sterimol/B1: 2.26552 | Sterimol/B2: 3.40557 | Sterimol/B3: 4.96504 | |||
| Sterimol/B4: 8.34599 | Sterimol/L: 19.7621 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.976 | Positive charged surface: 541.109 | Negative charged surface: 160.082 | Volume: 444 | |||
| Hydrophobic surface: 621.029 | Hydrophilic surface: 84.947 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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