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| SMILES: | OCC(NC(=O)c1cc2[nH]cnc2cc1)C(=O)NC1CCCC1 |
| InChI: | InChI=1/C16H20N4O3/c21-8-14(16(23)19-11-3-1-2-4-11)20-15(22)10-5-6-12-13(7-10)18-9-17-12/h5-7,9,11,14,21H,1-4,8H2,(H,17,18)(H,19,23)(H,20,22)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=60.4062 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.361 g/mol | logS: -2.87666 | SlogP: 0.7124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.051485 | Sterimol/B1: 3.15397 | Sterimol/B2: 4.05529 | Sterimol/B3: 4.2027 | |||
| Sterimol/B4: 5.02577 | Sterimol/L: 18.7049 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.186 | Positive charged surface: 399.558 | Negative charged surface: 170.628 | Volume: 299 | |||
| Hydrophobic surface: 407.726 | Hydrophilic surface: 162.46 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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.