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| SMILES: | O1C(C(C)C(OC1c1cc(N)ccc1)C[NH+]1CC(O)CC1)c1ccc(cc1)CO |
| InChI: | InChI=1/C23H30N2O4/c1-15-21(13-25-10-9-20(27)12-25)28-23(18-3-2-4-19(24)11-18)29-22(15)17-7-5-16(14-26)6-8-17/h2-8,11,15,20-23,26-27H,9-10,12-14,24H2,1H3/p+1/t15-,20-,21+,22-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.111 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.511 g/mol | logS: -3.3582 | SlogP: 1.6594 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0947719 | Sterimol/B1: 2.80343 | Sterimol/B2: 2.93771 | Sterimol/B3: 4.79876 | |||
| Sterimol/B4: 10.3039 | Sterimol/L: 18.0102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.614 | Positive charged surface: 500.58 | Negative charged surface: 196.034 | Volume: 401.625 | |||
| Hydrophobic surface: 484.094 | Hydrophilic surface: 212.52 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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