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| SMILES: | O=C(NCCCn1ccnc1)C1C2CC(C=C2)C1C(=O)[O-] |
| InChI: | InChI=1/C15H19N3O3/c19-14(17-4-1-6-18-7-5-16-9-18)12-10-2-3-11(8-10)13(12)15(20)21/h2-3,5,7,9-13H,1,4,6,8H2,(H,17,19)(H,20,21)/p-1/t10-,11+,12+,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=24.5049 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.327 g/mol | logS: -0.85838 | SlogP: -0.156 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.064752 | Sterimol/B1: 3.18036 | Sterimol/B2: 3.43032 | Sterimol/B3: 3.67817 | |||
| Sterimol/B4: 5.03361 | Sterimol/L: 16.1794 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.57 | Positive charged surface: 365.928 | Negative charged surface: 157.642 | Volume: 273.875 | |||
| Hydrophobic surface: 356.424 | Hydrophilic surface: 167.146 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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