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| SMILES: | OC(=O)C1NCC2C(CC(CC2)CCc2[nH]nnn2)C1 |
| InChI: | InChI=1/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8-,9+,10-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.6366 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 279.344 g/mol | logS: -1.44096 | SlogP: 0.61127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0978373 | Sterimol/B1: 3.16038 | Sterimol/B2: 3.24716 | Sterimol/B3: 3.81603 | |||
| Sterimol/B4: 6.16326 | Sterimol/L: 15.3459 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 485.071 | Positive charged surface: 320.902 | Negative charged surface: 130.772 | Volume: 260 | |||
| Hydrophobic surface: 286.399 | Hydrophilic surface: 198.672 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules
