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| SMILES: | O=C1N(CC(=O)NC(=O)NCC(C)C)C(=O)NC12CCCc1c2cccc1 |
| InChI: | InChI=1/C19H24N4O4/c1-12(2)10-20-17(26)21-15(24)11-23-16(25)19(22-18(23)27)9-5-7-13-6-3-4-8-14(13)19/h3-4,6,8,12H,5,7,9-11H2,1-2H3,(H,22,27)(H2,20,21,24,26)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=26.9223 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.425 g/mol | logS: -3.8351 | SlogP: 1.56327 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0615049 | Sterimol/B1: 2.29769 | Sterimol/B2: 4.11393 | Sterimol/B3: 6.0908 | |||
| Sterimol/B4: 6.28068 | Sterimol/L: 18.4126 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.729 | Positive charged surface: 419.79 | Negative charged surface: 208.939 | Volume: 347.875 | |||
| Hydrophobic surface: 412.655 | Hydrophilic surface: 216.074 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.