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| SMILES: | O1C2CC(=O)N3C4C5(C6[NH+](CC(C(C24)C6)=CC1)CC5)c1c3cc(OC)cc1 |
| InChI: | InChI=1/C22H24N2O3/c1-26-13-2-3-15-16(8-13)24-19(25)10-17-20-14-9-18-22(15,21(20)24)5-6-23(18)11-12(14)4-7-27-17/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/p+1/t14-,17-,18-,20-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=98.4007 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.453 g/mol | logS: -2.85837 | SlogP: 0.684 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127913 | Sterimol/B1: 3.68697 | Sterimol/B2: 4.37906 | Sterimol/B3: 4.98608 | |||
| Sterimol/B4: 5.56393 | Sterimol/L: 15.4975 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.393 | Positive charged surface: 437.066 | Negative charged surface: 116.327 | Volume: 347.125 | |||
| Hydrophobic surface: 443.743 | Hydrophilic surface: 109.65 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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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