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| SMILES: | O1C2C(C=C3C(C2)(CCCC3C)C)C(C[NH+]2CCN(CC2)c2ccccc2)C1=O |
| InChI: | InChI=1/C25H34N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-11-13-27(14-12-26)19-8-4-3-5-9-19/h3-5,8-9,15,18,20-21,23H,6-7,10-14,16-17H2,1-2H3/p+1/t18-,20-,21+,23-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=108.63 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.567 g/mol | logS: -4.94741 | SlogP: 2.7057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0655113 | Sterimol/B1: 2.46209 | Sterimol/B2: 2.88576 | Sterimol/B3: 4.72867 | |||
| Sterimol/B4: 8.04644 | Sterimol/L: 18.5536 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.996 | Positive charged surface: 485.006 | Negative charged surface: 170.991 | Volume: 414.5 | |||
| Hydrophobic surface: 545.732 | Hydrophilic surface: 110.264 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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