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| SMILES: | [NH2+](CC1CCC(CC1)C[NH2+]CC1CCCC=C1)CC1CCCC=C1 |
| InChI: | InChI=1/C22H38N2/c1-3-7-19(8-4-1)15-23-17-21-11-13-22(14-12-21)18-24-16-20-9-5-2-6-10-20/h3,5,7,9,19-24H,1-2,4,6,8,10-18H2/p+2/t19-,20+,21-,22- |
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Potential Energy Epot(MMFF94)=41.9728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.576 g/mol | logS: -2.83122 | SlogP: 2.6322 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.031048 | Sterimol/B1: 3.23243 | Sterimol/B2: 4.03741 | Sterimol/B3: 4.64654 | |||
| Sterimol/B4: 6.53266 | Sterimol/L: 21.6505 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.506 | Positive charged surface: 588.505 | Negative charged surface: 112.001 | Volume: 388 | |||
| Hydrophobic surface: 607.832 | Hydrophilic surface: 92.674 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| 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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