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| SMILES: | O=C(N(CC(=O)NC1CCCC1)c1cc(cc(c1)C)C)CCC(=O)Nc1ncccc1 |
| InChI: | InChI=1/C24H30N4O3/c1-17-13-18(2)15-20(14-17)28(16-23(30)26-19-7-3-4-8-19)24(31)11-10-22(29)27-21-9-5-6-12-25-21/h5-6,9,12-15,19H,3-4,7-8,10-11,16H2,1-2H3,(H,26,30)(H,25,27,29) |
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Potential Energy Epot(MMFF94)=91.0988 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.529 g/mol | logS: -4.3707 | SlogP: 3.50914 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0817467 | Sterimol/B1: 2.06772 | Sterimol/B2: 4.30156 | Sterimol/B3: 6.98437 | |||
| Sterimol/B4: 8.84631 | Sterimol/L: 20.653 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.202 | Positive charged surface: 544.322 | Negative charged surface: 222.881 | Volume: 423.5 | |||
| Hydrophobic surface: 651.322 | Hydrophilic surface: 115.88 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.