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| SMILES: | OC(=O)c1n(c2c(cccc2)c1CNC1CCC(CC1)C)Cc1cc(ccc1C)C |
| InChI: | InChI=1/C26H32N2O2/c1-17-9-12-21(13-10-17)27-15-23-22-6-4-5-7-24(22)28(25(23)26(29)30)16-20-14-18(2)8-11-19(20)3/h4-8,11,14,17,21,27H,9-10,12-13,15-16H2,1-3H3,(H,29,30)/t17-,21+ |
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Potential Energy Epot(MMFF94)=95.8089 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.554 g/mol | logS: -6.13371 | SlogP: 6.20574 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122067 | Sterimol/B1: 2.12859 | Sterimol/B2: 3.2758 | Sterimol/B3: 5.40939 | |||
| Sterimol/B4: 10.6851 | Sterimol/L: 16.4552 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.689 | Positive charged surface: 443.427 | Negative charged surface: 235.606 | Volume: 416.875 | |||
| Hydrophobic surface: 572.676 | Hydrophilic surface: 111.013 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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: no related molecules available.