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| SMILES: | O1CCCC1CNC(=O)c1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1N1CCC(CC1)C |
| InChI: | InChI=1/C29H33N3O3/c1-20-13-15-32(16-14-20)27-12-11-22(18-26(27)28(33)30-19-23-8-5-17-35-23)31-29(34)25-10-4-7-21-6-2-3-9-24(21)25/h2-4,6-7,9-12,18,20,23H,5,8,13-17,19H2,1H3,(H,30,33)(H,31,34)/t23-/m1/s1 |
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Potential Energy Epot(MMFF94)=185.666 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.601 g/mol | logS: -7.27068 | SlogP: 5.2372 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0503382 | Sterimol/B1: 2.17925 | Sterimol/B2: 3.57045 | Sterimol/B3: 3.71971 | |||
| Sterimol/B4: 13.4933 | Sterimol/L: 18.8749 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 808.147 | Positive charged surface: 556.647 | Negative charged surface: 241.142 | Volume: 469.125 | |||
| Hydrophobic surface: 716.232 | Hydrophilic surface: 91.915 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.