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| SMILES: | O1C2C(C(CN3CC[NH+](CC3)C3CCCCC3)C1=O)C(O)C1(C(C2)=CCCC1C)C |
| InChI: | InChI=1/C25H40N2O3/c1-17-7-6-8-18-15-21-22(23(28)25(17,18)2)20(24(29)30-21)16-26-11-13-27(14-12-26)19-9-4-3-5-10-19/h8,17,19-23,28H,3-7,9-16H2,1-2H3/p+1/t17-,20-,21+,22+,23-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=103.107 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.614 g/mol | logS: -3.25003 | SlogP: 1.8046 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0953643 | Sterimol/B1: 2.73124 | Sterimol/B2: 3.60435 | Sterimol/B3: 4.70968 | |||
| Sterimol/B4: 9.66998 | Sterimol/L: 16.7903 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.702 | Positive charged surface: 511.839 | Negative charged surface: 140.864 | Volume: 436 | |||
| Hydrophobic surface: 513.851 | Hydrophilic surface: 138.851 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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