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| SMILES: | O1C2C(CC=3C(C2)(CCCC=3C)C)C(C[NH+]2CCN(CC2)c2cccc(C)c2C)C1=O |
| InChI: | InChI=1/C27H38N2O2/c1-18-7-5-9-24(20(18)3)29-13-11-28(12-14-29)17-22-21-15-23-19(2)8-6-10-27(23,4)16-25(21)31-26(22)30/h5,7,9,21-22,25H,6,8,10-17H2,1-4H3/p+1/t21-,22+,25+,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=121.194 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.621 g/mol | logS: -5.08353 | SlogP: 3.46664 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0498854 | Sterimol/B1: 3.28835 | Sterimol/B2: 3.3235 | Sterimol/B3: 4.49395 | |||
| Sterimol/B4: 6.996 | Sterimol/L: 20.5959 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.639 | Positive charged surface: 531.428 | Negative charged surface: 181.211 | Volume: 446.375 | |||
| Hydrophobic surface: 621.887 | Hydrophilic surface: 90.752 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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