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| SMILES: | OC1CCC2C(CC3[NH+](C2)CCc2c3[nH]c3c2cccc3)C1C[NH+]1CCCCC1 |
| InChI: | InChI=1/C25H35N3O/c29-24-9-8-17-15-28-13-10-19-18-6-2-3-7-22(18)26-25(19)23(28)14-20(17)21(24)16-27-11-4-1-5-12-27/h2-3,6-7,17,20-21,23-24,26,29H,1,4-5,8-16H2/p+2/t17-,20+,21+,23+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.3862 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.591 g/mol | logS: -3.41572 | SlogP: 1.22127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0727383 | Sterimol/B1: 3.54227 | Sterimol/B2: 3.5669 | Sterimol/B3: 4.29101 | |||
| Sterimol/B4: 8.38633 | Sterimol/L: 18.0831 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.401 | Positive charged surface: 533.56 | Negative charged surface: 126.805 | Volume: 416.5 | |||
| Hydrophobic surface: 586.463 | Hydrophilic surface: 78.938 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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