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| SMILES: | O1c2cc(ccc2OC1)C[NH+]1CC[NH+](CC1)CC(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C24H29N3O3/c28-24(25-21-7-3-5-19-4-1-2-6-20(19)21)16-27-12-10-26(11-13-27)15-18-8-9-22-23(14-18)30-17-29-22/h1-2,4,6,8-9,14,21H,3,5,7,10-13,15-17H2,(H,25,28)/p+2/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=124.466 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.53 g/mol | logS: -4.05071 | SlogP: 0.25437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0475645 | Sterimol/B1: 3.04658 | Sterimol/B2: 4.28863 | Sterimol/B3: 5.04103 | |||
| Sterimol/B4: 5.99284 | Sterimol/L: 21.1985 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.791 | Positive charged surface: 536.557 | Negative charged surface: 182.233 | Volume: 414.625 | |||
| Hydrophobic surface: 593.072 | Hydrophilic surface: 125.719 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| 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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