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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C([NH3+])CCCC[NH3+] |
| InChI: | InChI=1/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)/p+1/t13-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.4208 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.412 g/mol | logS: -2.07792 | SlogP: -2.03223 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110019 | Sterimol/B1: 2.4974 | Sterimol/B2: 3.37268 | Sterimol/B3: 5.92121 | |||
| Sterimol/B4: 8.56944 | Sterimol/L: 15.1703 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.706 | Positive charged surface: 421.002 | Negative charged surface: 160.084 | Volume: 329.5 | |||
| Hydrophobic surface: 323.652 | Hydrophilic surface: 260.054 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 2 | |||
| 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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