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| SMILES: | O=C1NC(=Nc2c1cccc2)C[NH+](CC(=O)Nc1cc2NC(=O)Nc2cc1)CC |
| InChI: | InChI=1/C20H20N6O3/c1-2-26(10-17-22-14-6-4-3-5-13(14)19(28)25-17)11-18(27)21-12-7-8-15-16(9-12)24-20(29)23-15/h3-9H,2,10-11H2,1H3,(H,21,27)(H,22,25,28)(H2,23,24,29)/p+1 |
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Potential Energy Epot(MMFF94)=64.4477 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.427 g/mol | logS: -4.61026 | SlogP: 0.9609 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0362052 | Sterimol/B1: 2.20035 | Sterimol/B2: 2.57562 | Sterimol/B3: 5.28207 | |||
| Sterimol/B4: 9.05914 | Sterimol/L: 18.8643 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.152 | Positive charged surface: 423.072 | Negative charged surface: 242.08 | Volume: 364 | |||
| Hydrophobic surface: 396.933 | Hydrophilic surface: 268.219 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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Ions/Tautomers related molecules
