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| SMILES: | O(C)c1ccc(cc1)C(=O)\N=C(/Nc1nc(cc(n1)C)C)\NCCc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C20H23N7O2/c1-13-10-14(2)25-20(24-13)27-19(22-9-8-16-11-21-12-23-16)26-18(28)15-4-6-17(29-3)7-5-15/h4-7,10-12H,8-9H2,1-3H3,(H,21,23)(H2,22,24,25,26,27,28)/p+1 |
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Potential Energy Epot(MMFF94)=16.2887 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.459 g/mol | logS: -4.42205 | SlogP: 1.68481 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0234302 | Sterimol/B1: 3.32792 | Sterimol/B2: 3.67434 | Sterimol/B3: 4.50142 | |||
| Sterimol/B4: 9.72752 | Sterimol/L: 19.5893 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.511 | Positive charged surface: 546.762 | Negative charged surface: 165.749 | Volume: 383.75 | |||
| Hydrophobic surface: 505.732 | Hydrophilic surface: 206.779 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 0 | ||||||
| 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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