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| SMILES: | O=C1N2C(c3c1cccc3NC(=O)Nc1n[nH]c(c1)C1[NH2+]CCC1)CCC2 |
| InChI: | InChI=1/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/p+1/t12-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=20.2692 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.433 g/mol | logS: -3.13568 | SlogP: 1.9337 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0186182 | Sterimol/B1: 2.54305 | Sterimol/B2: 3.06945 | Sterimol/B3: 3.35321 | |||
| Sterimol/B4: 8.16956 | Sterimol/L: 18.8388 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.215 | Positive charged surface: 460.638 | Negative charged surface: 172.577 | Volume: 348.375 | |||
| Hydrophobic surface: 428.448 | Hydrophilic surface: 204.767 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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