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| SMILES: | OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)Cc1c2c([nH]c1)cccc2)C(CC)C |
| InChI: | InChI=1/C23H32N4O4/c1-3-14(2)20(23(30)31)26-21(28)15-8-10-27(11-9-15)22(29)18(24)12-16-13-25-19-7-5-4-6-17(16)19/h4-7,13-15,18,20,25H,3,8-12,24H2,1-2H3,(H,26,28)(H,30,31)/t14-,18+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=90.4065 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.533 g/mol | logS: -3.19099 | SlogP: 1.89177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0446932 | Sterimol/B1: 2.05852 | Sterimol/B2: 2.61496 | Sterimol/B3: 4.37652 | |||
| Sterimol/B4: 9.29329 | Sterimol/L: 20.1516 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.477 | Positive charged surface: 472.651 | Negative charged surface: 246.432 | Volume: 417.75 | |||
| Hydrophobic surface: 461.818 | Hydrophilic surface: 261.659 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.