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| SMILES: | O=C(NCc1cccnc1)C(=O)NCC(N1CC[NH+](CC1)CC)c1cccnc1 |
| InChI: | InChI=1/C21H28N6O2/c1-2-26-9-11-27(12-10-26)19(18-6-4-8-23-15-18)16-25-21(29)20(28)24-14-17-5-3-7-22-13-17/h3-8,13,15,19H,2,9-12,14,16H2,1H3,(H,24,28)(H,25,29)/p+1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=91.1012 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.503 g/mol | logS: -1.20264 | SlogP: -0.4674 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0620733 | Sterimol/B1: 1.99635 | Sterimol/B2: 3.4579 | Sterimol/B3: 4.28205 | |||
| Sterimol/B4: 10.9468 | Sterimol/L: 19.0379 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.682 | Positive charged surface: 549.844 | Negative charged surface: 156.837 | Volume: 402.25 | |||
| Hydrophobic surface: 533.178 | Hydrophilic surface: 173.504 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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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