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| SMILES: | OC(CNCC[NH+](CC)CC)C[NH+]1C2CCCc3c2n(CC1)c1c3cccc1 |
| InChI: | InChI=1/C23H36N4O/c1-3-25(4-2)13-12-24-16-18(28)17-26-14-15-27-21-10-6-5-8-19(21)20-9-7-11-22(26)23(20)27/h5-6,8,10,18,22,24,28H,3-4,7,9,11-17H2,1-2H3/p+2/t18-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=75.6657 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.584 g/mol | logS: -2.39734 | SlogP: 0.15427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0598924 | Sterimol/B1: 2.30802 | Sterimol/B2: 2.49768 | Sterimol/B3: 5.96922 | |||
| Sterimol/B4: 7.26719 | Sterimol/L: 20.9851 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.209 | Positive charged surface: 570.733 | Negative charged surface: 148.357 | Volume: 419.875 | |||
| Hydrophobic surface: 608.654 | Hydrophilic surface: 115.555 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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