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| SMILES: | OC1(C2C[NH+](CC1CC(C)C2[NH+]1CCCC1)CCCC)c1ccccc1 |
| InChI: | InChI=1/C23H36N2O/c1-3-4-12-24-16-20-15-18(2)22(25-13-8-9-14-25)21(17-24)23(20,26)19-10-6-5-7-11-19/h5-7,10-11,18,20-22,26H,3-4,8-9,12-17H2,1-2H3/p+2/t18-,20+,21+,22-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.4135 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.57 g/mol | logS: -3.55513 | SlogP: 1.2038 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152211 | Sterimol/B1: 3.99052 | Sterimol/B2: 4.05005 | Sterimol/B3: 4.76891 | |||
| Sterimol/B4: 5.28856 | Sterimol/L: 16.603 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.193 | Positive charged surface: 494.319 | Negative charged surface: 124.873 | Volume: 395 | |||
| Hydrophobic surface: 531.465 | Hydrophilic surface: 87.728 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 5 | ||||||
| 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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