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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C19H29N3O4/c1-4-8-15(18(24)21-16(17(20)23)11-13(2)3)22-19(25)26-12-14-9-6-5-7-10-14/h5-7,9-10,13,15-16H,4,8,11-12H2,1-3H3,(H2,20,23)(H,21,24)(H,22,25)/t15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=56.0187 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.458 g/mol | logS: -4.66258 | SlogP: 2.3641 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0642314 | Sterimol/B1: 2.16288 | Sterimol/B2: 3.18933 | Sterimol/B3: 4.83105 | |||
| Sterimol/B4: 9.7954 | Sterimol/L: 18.9963 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.536 | Positive charged surface: 450.202 | Negative charged surface: 236.334 | Volume: 365.75 | |||
| Hydrophobic surface: 446.565 | Hydrophilic surface: 239.971 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.