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| SMILES: | O=C(N)C(NC(=O)C([NH3+])CC(C)C)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C17H24N4O2/c1-10(2)7-13(18)17(23)21-15(16(19)22)8-11-9-20-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,20H,7-8,18H2,1-2H3,(H2,19,22)(H,21,23)/p+1/t13-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=49.342 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 317.413 g/mol | logS: -3.38733 | SlogP: 0.33707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.234818 | Sterimol/B1: 2.7675 | Sterimol/B2: 4.19762 | Sterimol/B3: 4.41672 | |||
| Sterimol/B4: 9.52085 | Sterimol/L: 12.8416 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.165 | Positive charged surface: 385.065 | Negative charged surface: 186.101 | Volume: 321 | |||
| Hydrophobic surface: 325.118 | Hydrophilic surface: 249.047 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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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