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| SMILES: | o1cccc1CNC(=O)C(C)C1Cc2c(CC1)c(cc(OCC[NH+](C)C)c2C)C |
| InChI: | InChI=1/C24H34N2O3/c1-16-13-23(29-12-10-26(4)5)18(3)22-14-19(8-9-21(16)22)17(2)24(27)25-15-20-7-6-11-28-20/h6-7,11,13,17,19H,8-10,12,14-15H2,1-5H3,(H,25,27)/p+1/t17-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.9638 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.555 g/mol | logS: -5.15623 | SlogP: 2.74348 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0393636 | Sterimol/B1: 2.07387 | Sterimol/B2: 3.31939 | Sterimol/B3: 3.96717 | |||
| Sterimol/B4: 10.7592 | Sterimol/L: 19.5985 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.619 | Positive charged surface: 542.817 | Negative charged surface: 204.802 | Volume: 424 | |||
| Hydrophobic surface: 631.756 | Hydrophilic surface: 115.863 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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