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| SMILES: | O(C)c1cc(ccc1)C(N1CC(N(CC1C)CC=C)C)c1ccc(cc1)C(=O)N(CCO)CC |
| InChI: | InChI=1/C28H39N3O3/c1-6-15-30-19-22(4)31(20-21(30)3)27(25-9-8-10-26(18-25)34-5)23-11-13-24(14-12-23)28(33)29(7-2)16-17-32/h6,8-14,18,21-22,27,32H,1,7,15-17,19-20H2,2-5H3/t21-,22+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=203.074 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.638 g/mol | logS: -4.4368 | SlogP: 3.9151 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120957 | Sterimol/B1: 2.01244 | Sterimol/B2: 6.63411 | Sterimol/B3: 7.67416 | |||
| Sterimol/B4: 9.23322 | Sterimol/L: 17.0289 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 786.999 | Positive charged surface: 579.901 | Negative charged surface: 207.098 | Volume: 480.25 | |||
| Hydrophobic surface: 611.116 | Hydrophilic surface: 175.883 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
