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| SMILES: | O=C1NC(CC1)C(=O)NC(=O)C([NH2+]C(Cc1ccccc1)C)Cc1nc[nH]c1 |
| InChI: | InChI=1/C20H25N5O3/c1-13(9-14-5-3-2-4-6-14)23-17(10-15-11-21-12-22-15)20(28)25-19(27)16-7-8-18(26)24-16/h2-6,11-13,16-17,23H,7-10H2,1H3,(H,21,22)(H,24,26)(H,25,27,28)/p+1/t13-,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.8397 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.46 g/mol | logS: -3.04116 | SlogP: -0.56326 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102091 | Sterimol/B1: 2.3002 | Sterimol/B2: 2.54626 | Sterimol/B3: 5.70999 | |||
| Sterimol/B4: 7.83371 | Sterimol/L: 18.2627 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.275 | Positive charged surface: 437.119 | Negative charged surface: 202.157 | Volume: 374.375 | |||
| Hydrophobic surface: 429.776 | Hydrophilic surface: 209.499 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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