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| SMILES: | OC1CC2C3C(CCC2(C)C1[NH2+]C)c1c(cc(O)cc1)CC3 |
| InChI: | InChI=1/C19H27NO2/c1-19-8-7-14-13-6-4-12(21)9-11(13)3-5-15(14)16(19)10-17(22)18(19)20-2/h4,6,9,14-18,20-22H,3,5,7-8,10H2,1-2H3/p+1/t14-,15+,16+,17-,18+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=85.5335 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.438 g/mol | logS: -3.75917 | SlogP: 1.78087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0923565 | Sterimol/B1: 2.08799 | Sterimol/B2: 4.08366 | Sterimol/B3: 4.12883 | |||
| Sterimol/B4: 5.12025 | Sterimol/L: 16.2191 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.585 | Positive charged surface: 405.152 | Negative charged surface: 118.432 | Volume: 315.75 | |||
| Hydrophobic surface: 380.859 | Hydrophilic surface: 142.726 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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