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| SMILES: | O(C)c1cc2C3[NH+](CC(O)(Cc4ccncc4)C(C3)CC)CCc2cc1OC |
| InChI: | InChI=1/C23H30N2O3/c1-4-18-12-20-19-13-22(28-3)21(27-2)11-17(19)7-10-25(20)15-23(18,26)14-16-5-8-24-9-6-16/h5-6,8-9,11,13,18,20,26H,4,7,10,12,14-15H2,1-3H3/p+1/t18-,20-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=116.231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.512 g/mol | logS: -3.15463 | SlogP: 2.08004 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0788579 | Sterimol/B1: 2.30005 | Sterimol/B2: 3.01684 | Sterimol/B3: 4.21662 | |||
| Sterimol/B4: 10.1451 | Sterimol/L: 17.4455 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.306 | Positive charged surface: 527.474 | Negative charged surface: 123.833 | Volume: 392.125 | |||
| Hydrophobic surface: 563.871 | Hydrophilic surface: 87.435 | |||||
| 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: 1 | ||||
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