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| SMILES: | O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH2+]CCc2c3cc(O)ccc3[nH]c2)C1=O |
| InChI: | InChI=1/C25H32N2O3/c1-15-4-3-8-25(2)12-23-19(11-21(15)25)20(24(29)30-23)14-26-9-7-16-13-27-22-6-5-17(28)10-18(16)22/h5-6,10,13,19-21,23,26-28H,1,3-4,7-9,11-12,14H2,2H3/p+1/t19-,20-,21+,23-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.3886 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.55 g/mol | logS: -4.88801 | SlogP: 3.29357 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0367367 | Sterimol/B1: 2.37272 | Sterimol/B2: 3.72764 | Sterimol/B3: 4.78532 | |||
| Sterimol/B4: 6.18044 | Sterimol/L: 20.6059 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.069 | Positive charged surface: 489.272 | Negative charged surface: 206.756 | Volume: 414.625 | |||
| Hydrophobic surface: 493.037 | Hydrophilic surface: 207.032 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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