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| SMILES: | [NH+](CCCC(Nc1c2CCCCc2nc2c1cccc2)C)(CC)CC |
| InChI: | InChI=1/C22H33N3/c1-4-25(5-2)16-10-11-17(3)23-22-18-12-6-8-14-20(18)24-21-15-9-7-13-19(21)22/h6,8,12,14,17H,4-5,7,9-11,13,15-16H2,1-3H3,(H,23,24)/p+1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=69.325 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.535 g/mol | logS: -4.11736 | SlogP: 3.61884 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110822 | Sterimol/B1: 3.82947 | Sterimol/B2: 5.1216 | Sterimol/B3: 5.60354 | |||
| Sterimol/B4: 6.88745 | Sterimol/L: 16.0348 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.654 | Positive charged surface: 493.622 | Negative charged surface: 162.594 | Volume: 382.625 | |||
| Hydrophobic surface: 561.6 | Hydrophilic surface: 99.054 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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