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| SMILES: | OC12C(CCCC1)C([NH+](CC2)CC(=O)N)c1ccc(N(CC)CC)cc1 |
| InChI: | InChI=1/C21H33N3O2/c1-3-23(4-2)17-10-8-16(9-11-17)20-18-7-5-6-12-21(18,26)13-14-24(20)15-19(22)25/h8-11,18,20,26H,3-7,12-15H2,1-2H3,(H2,22,25)/p+1/t18-,20+,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=68.7226 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.522 g/mol | logS: -3.5861 | SlogP: 1.3646 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.175505 | Sterimol/B1: 2.60122 | Sterimol/B2: 4.6945 | Sterimol/B3: 6.05765 | |||
| Sterimol/B4: 8.48287 | Sterimol/L: 13.6914 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.907 | Positive charged surface: 504.505 | Negative charged surface: 132.402 | Volume: 382.25 | |||
| Hydrophobic surface: 450.006 | Hydrophilic surface: 186.901 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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