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| SMILES: | O=C(N(Cc1ccccc1)CCC(=O)NCCC[NH+]1CCCCC1C)c1nccnc1 |
| InChI: | InChI=1/C24H33N5O2/c1-20-8-5-6-15-28(20)16-7-12-27-23(30)11-17-29(19-21-9-3-2-4-10-21)24(31)22-18-25-13-14-26-22/h2-4,9-10,13-14,18,20H,5-8,11-12,15-17,19H2,1H3,(H,27,30)/p+1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.3754 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.569 g/mol | logS: -2.04068 | SlogP: 1.7391 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0613591 | Sterimol/B1: 2.20001 | Sterimol/B2: 6.20658 | Sterimol/B3: 6.71229 | |||
| Sterimol/B4: 7.38655 | Sterimol/L: 18.6233 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.753 | Positive charged surface: 587.036 | Negative charged surface: 183.717 | Volume: 440.5 | |||
| Hydrophobic surface: 638.053 | Hydrophilic surface: 132.7 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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