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| SMILES: | O=C1N(CCCCC)C(=O)Nc2c1ccc(c2)C(=O)NC1CC[NH+](CC1)Cc1ccccc1 |
| InChI: | InChI=1/C26H32N4O3/c1-2-3-7-14-30-25(32)22-11-10-20(17-23(22)28-26(30)33)24(31)27-21-12-15-29(16-13-21)18-19-8-5-4-6-9-19/h4-6,8-11,17,21H,2-3,7,12-16,18H2,1H3,(H,27,31)(H,28,33)/p+1 |
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Potential Energy Epot(MMFF94)=24.2358 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.575 g/mol | logS: -5.73124 | SlogP: 3.1082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0411198 | Sterimol/B1: 2.79669 | Sterimol/B2: 3.58385 | Sterimol/B3: 5.52065 | |||
| Sterimol/B4: 6.47537 | Sterimol/L: 23.8801 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 801.197 | Positive charged surface: 559.656 | Negative charged surface: 241.541 | Volume: 454.75 | |||
| Hydrophobic surface: 620.622 | Hydrophilic surface: 180.575 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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