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| SMILES: | O(CC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC1CCCCCC1 |
| InChI: | InChI=1/C23H33N3O3/c1-16(2)15-29-23(28)26-21(22(27)25-18-9-5-3-4-6-10-18)13-17-14-24-20-12-8-7-11-19(17)20/h7-8,11-12,14,16,18,21,24H,3-6,9-10,13,15H2,1-2H3,(H,25,27)(H,26,28)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.284 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.535 g/mol | logS: -4.84888 | SlogP: 4.30017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0762586 | Sterimol/B1: 2.21908 | Sterimol/B2: 2.50152 | Sterimol/B3: 5.05628 | |||
| Sterimol/B4: 10.8281 | Sterimol/L: 16.994 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.316 | Positive charged surface: 503.951 | Negative charged surface: 215.348 | Volume: 406.625 | |||
| Hydrophobic surface: 576.13 | Hydrophilic surface: 146.186 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.