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| SMILES: | [NH2+]1C2C(CCCC2)CNc2c(C[NH2+]C3C(CCCC3)CNC3C(CCCC3)C1)cccc2 |
| InChI: | InChI=1/C28H46N4/c1-5-13-25-21(9-1)17-29-26-14-6-2-11-23(26)19-31-28-16-8-4-12-24(28)20-32-27-15-7-3-10-22(27)18-30-25/h1,5,9,13,22-24,26-32H,2-4,6-8,10-12,14-20H2/p+2/t22-,23-,24-,26-,27-,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=90.9416 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.72 g/mol | logS: -4.59288 | SlogP: 3.2713 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112232 | Sterimol/B1: 2.46161 | Sterimol/B2: 2.79783 | Sterimol/B3: 4.81196 | |||
| Sterimol/B4: 12.6844 | Sterimol/L: 16.4212 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.885 | Positive charged surface: 575.154 | Negative charged surface: 127.731 | Volume: 486.5 | |||
| Hydrophobic surface: 648.387 | Hydrophilic surface: 54.498 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 6 | ||||||
| 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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