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| SMILES: | O=C(NC(CCCNC(NC(=O)c1ccccc1)=N)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C20H22N4O4/c21-20(24-18(26)15-10-5-2-6-11-15)22-13-7-12-16(19(27)28)23-17(25)14-8-3-1-4-9-14/h1-6,8-11,16H,7,12-13H2,(H,23,25)(H,27,28)(H3,21,22,24,26)/p-1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.0422 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.412 g/mol | logS: -4.5606 | SlogP: 0.26947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.058567 | Sterimol/B1: 3.52722 | Sterimol/B2: 3.87051 | Sterimol/B3: 3.87643 | |||
| Sterimol/B4: 9.13985 | Sterimol/L: 17.3722 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.557 | Positive charged surface: 381.841 | Negative charged surface: 308.715 | Volume: 363.625 | |||
| Hydrophobic surface: 468.921 | Hydrophilic surface: 221.636 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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