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| SMILES: | OC1/C(/CC2C3C(CCC12C)C1(C(CC([NH+]2CCCC2)CC1)=CC3)C)=C\c1ccc (N(C)C)cc1 |
| InChI: | InChI=1/C32H46N2O/c1-31-15-13-26(34-17-5-6-18-34)21-24(31)9-12-27-28(31)14-16-32(2)29(27)20-23(30(32)35)19-22-7-10-25(11-8-22)33(3)4/h7-11,19,26-30,35H,5-6,12-18,20-21H2,1-4H3/p+1/b23-19+/t26-,27+,28-,29-,30-,31-,32-/m0/s1 |
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Potential Energy Epot(MMFF94)=123.017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.741 g/mol | logS: -5.93425 | SlogP: 5.1169 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.051198 | Sterimol/B1: 2.04727 | Sterimol/B2: 4.91399 | Sterimol/B3: 5.87455 | |||
| Sterimol/B4: 7.18562 | Sterimol/L: 21.8138 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 801.444 | Positive charged surface: 650.083 | Negative charged surface: 151.361 | Volume: 519.125 | |||
| Hydrophobic surface: 704.903 | Hydrophilic surface: 96.541 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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