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| SMILES: | o1cc(nc1C1CCC[NH2+]C1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O |
| InChI: | InChI=1/C22H26N4O4/c1-2-29-22(28)18(10-15-12-24-17-8-4-3-7-16(15)17)25-20(27)19-13-30-21(26-19)14-6-5-9-23-11-14/h3-4,7-8,12-14,18,23-24H,2,5-6,9-11H2,1H3,(H,25,27)/p+1/t14-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=40.6013 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.482 g/mol | logS: -3.38945 | SlogP: 1.50087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0740522 | Sterimol/B1: 2.55471 | Sterimol/B2: 4.09418 | Sterimol/B3: 4.89736 | |||
| Sterimol/B4: 11.5007 | Sterimol/L: 17.7867 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.028 | Positive charged surface: 509.723 | Negative charged surface: 225.996 | Volume: 399.5 | |||
| Hydrophobic surface: 536.134 | Hydrophilic surface: 202.894 | |||||
| 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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