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| SMILES: | o1cccc1CNC(=O)C[NH+]1CCC2(O)C(CCCC2)C1c1ccccc1OCC |
| InChI: | InChI=1/C24H32N2O4/c1-2-29-21-11-4-3-9-19(21)23-20-10-5-6-12-24(20,28)13-14-26(23)17-22(27)25-16-18-8-7-15-30-18/h3-4,7-9,11,15,20,23,28H,2,5-6,10,12-14,16-17H2,1H3,(H,25,27)/p+1/t20-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=58.3311 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.538 g/mol | logS: -4.79534 | SlogP: 2.6076 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.165736 | Sterimol/B1: 1.969 | Sterimol/B2: 2.52768 | Sterimol/B3: 8.30405 | |||
| Sterimol/B4: 9.64426 | Sterimol/L: 18.0116 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.193 | Positive charged surface: 499.074 | Negative charged surface: 213.119 | Volume: 419.125 | |||
| Hydrophobic surface: 603.09 | Hydrophilic surface: 109.103 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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