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| SMILES: | [NH+](CCCC)(CCCC)CCCNc1c2CCCCc2nc2c1cccc2 |
| InChI: | InChI=1/C24H37N3/c1-3-5-17-27(18-6-4-2)19-11-16-25-24-20-12-7-9-14-22(20)26-23-15-10-8-13-21(23)24/h7,9,12,14H,3-6,8,10-11,13,15-19H2,1-2H3,(H,25,26)/p+1 |
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Potential Energy Epot(MMFF94)=64.7223 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.589 g/mol | logS: -5.02236 | SlogP: 4.40064 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0743299 | Sterimol/B1: 2.17711 | Sterimol/B2: 3.13201 | Sterimol/B3: 5.03162 | |||
| Sterimol/B4: 11.0528 | Sterimol/L: 17.0932 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.803 | Positive charged surface: 579.601 | Negative charged surface: 167.947 | Volume: 419 | |||
| Hydrophobic surface: 662.529 | Hydrophilic surface: 90.274 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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