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| SMILES: | O(Cc1nnn(c1)CC1[NH+]2CC(C(C1)CC2)C(=O)NC1CCCC1)c1ccccc1 |
| InChI: | InChI=1/C23H31N5O2/c29-23(24-18-6-4-5-7-18)22-15-27-11-10-17(22)12-20(27)14-28-13-19(25-26-28)16-30-21-8-2-1-3-9-21/h1-3,8-9,13,17-18,20,22H,4-7,10-12,14-16H2,(H,24,29)/p+1/t17-,20+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.3515 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.542 g/mol | logS: -2.74241 | SlogP: 1.742 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.053659 | Sterimol/B1: 3.54809 | Sterimol/B2: 4.25019 | Sterimol/B3: 4.79558 | |||
| Sterimol/B4: 7.28215 | Sterimol/L: 21.0018 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.94 | Positive charged surface: 518.112 | Negative charged surface: 209.828 | Volume: 412 | |||
| Hydrophobic surface: 625.005 | Hydrophilic surface: 102.935 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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