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| SMILES: | O(C)c1ccccc1C1(O)CC[NH+](CC1)CC(=O)NC1CCCCC1C |
| InChI: | InChI=1/C21H32N2O3/c1-16-7-3-5-9-18(16)22-20(24)15-23-13-11-21(25,12-14-23)17-8-4-6-10-19(17)26-2/h4,6,8,10,16,18,25H,3,5,7,9,11-15H2,1-2H3,(H,22,24)/p+1/t16-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=58.2831 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.506 g/mol | logS: -3.47764 | SlogP: 1.5679 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0692984 | Sterimol/B1: 2.177 | Sterimol/B2: 2.81345 | Sterimol/B3: 6.30032 | |||
| Sterimol/B4: 6.58195 | Sterimol/L: 19.3125 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.14 | Positive charged surface: 517.844 | Negative charged surface: 142.297 | Volume: 380.625 | |||
| Hydrophobic surface: 564.589 | Hydrophilic surface: 95.551 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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