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| SMILES: | Oc1cc2C3[NH+](CC(CC)C(C3)CC3[NH2+]CCc4c3[nH]c3c4cc(O)cc3)CCc 2cc1O |
| InChI: | InChI=1/C27H33N3O3/c1-2-15-14-30-8-6-16-11-25(32)26(33)13-20(16)24(30)10-17(15)9-23-27-19(5-7-28-23)21-12-18(31)3-4-22(21)29-27/h3-4,11-13,15,17,23-24,28-29,31-33H,2,5-10,14H2,1H3/p+2/t15-,17-,23+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.6081 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.595 g/mol | logS: -4.01457 | SlogP: 2.25474 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120908 | Sterimol/B1: 2.3185 | Sterimol/B2: 4.76816 | Sterimol/B3: 5.64075 | |||
| Sterimol/B4: 11.7055 | Sterimol/L: 18.7823 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.603 | Positive charged surface: 535.601 | Negative charged surface: 197.683 | Volume: 447.375 | |||
| Hydrophobic surface: 518.949 | Hydrophilic surface: 219.654 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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