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| SMILES: | O1CCCC1CNC(=O)c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1N1CCCCC1 |
| InChI: | InChI=1/C31H35N3O3/c35-30(32-22-26-15-10-20-37-26)27-21-25(16-17-28(27)34-18-8-3-9-19-34)33-31(36)29(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-2,4-7,11-14,16-17,21,26,29H,3,8-10,15,18-20,22H2,(H,32,35)(H,33,36)/t26-/m1/s1 |
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Potential Energy Epot(MMFF94)=198.352 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.639 g/mol | logS: -6.58151 | SlogP: 5.3563 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159909 | Sterimol/B1: 2.60234 | Sterimol/B2: 6.73364 | Sterimol/B3: 7.73878 | |||
| Sterimol/B4: 8.7659 | Sterimol/L: 17.4979 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 840.592 | Positive charged surface: 588.536 | Negative charged surface: 252.056 | Volume: 497.125 | |||
| Hydrophobic surface: 775.644 | Hydrophilic surface: 64.948 | |||||
| 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.