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| SMILES: | O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)C1CCCCC1)C(=O)Nc1ccccc1 |
| InChI: | InChI=1/C24H33N5O4/c30-21-19(12-7-13-25-21)27-22(31)20-16-28(23(32)17-8-3-1-4-9-17)14-15-29(20)24(33)26-18-10-5-2-6-11-18/h2,5-6,10-11,17,19-20H,1,3-4,7-9,12-16H2,(H,25,30)(H,26,33)(H,27,31)/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=172.39 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.559 g/mol | logS: -4.28966 | SlogP: 1.7064 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.054721 | Sterimol/B1: 2.46482 | Sterimol/B2: 3.61373 | Sterimol/B3: 3.72216 | |||
| Sterimol/B4: 10.7469 | Sterimol/L: 17.9402 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.817 | Positive charged surface: 529.012 | Negative charged surface: 192.805 | Volume: 431.75 | |||
| Hydrophobic surface: 592.638 | Hydrophilic surface: 129.179 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.