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| SMILES: | O=C(NCCCN1CCCCC1CC)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1 |
| InChI: | InChI=1/C28H37N3O/c1-4-25-13-8-9-17-30(25)18-10-16-29-28(32)24-14-15-27-26(19-24)21(2)22(3)31(27)20-23-11-6-5-7-12-23/h5-7,11-12,14-15,19,25H,4,8-10,13,16-18,20H2,1-3H3,(H,29,32)/t25-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.3531 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.624 g/mol | logS: -5.33947 | SlogP: 5.95724 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0329349 | Sterimol/B1: 2.07497 | Sterimol/B2: 4.42766 | Sterimol/B3: 5.1848 | |||
| Sterimol/B4: 7.58759 | Sterimol/L: 20.9404 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.957 | Positive charged surface: 522.342 | Negative charged surface: 248.864 | Volume: 463.625 | |||
| Hydrophobic surface: 700.005 | Hydrophilic surface: 76.952 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
