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| SMILES: | n1cc(ccc1)CNC1CCCC(C)C1C |
| InChI: | InChI=1/C14H22N2/c1-11-5-3-7-14(12(11)2)16-10-13-6-4-8-15-9-13/h4,6,8-9,11-12,14,16H,3,5,7,10H2,1-2H3/t11-,12-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=44.7066 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 218.344 g/mol | logS: -2.05537 | SlogP: 3.2623 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0970791 | Sterimol/B1: 2.41597 | Sterimol/B2: 3.18257 | Sterimol/B3: 3.57889 | |||
| Sterimol/B4: 5.98067 | Sterimol/L: 14.5073 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 459.69 | Positive charged surface: 349.472 | Negative charged surface: 110.218 | Volume: 241.875 | |||
| Hydrophobic surface: 396.423 | Hydrophilic surface: 63.267 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
